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Model name Included proteins Protein name Uniprot entry name Uniprot ID PDB ID Species Ligand(s) Membrane composition Replicates Author Num. of atoms Software Force field
Open PL-PRO NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W9C SARS-CoV-2 1 Exscalate4CoV 4894 GROMACS 2020 AMBER 99
Open NSP12-NSP7-NSP8 - SARS-CoV-2 Polymerase NSP8,
NSP7,
NSP12 		Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6M71 SARS-CoV-2 1 Exscalate4CoV 138650 GROMACS 2020 AMBER 99
Open NSP3 NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W02 SARS-CoV-2 1 Exscalate4CoV 2506 GROMACS 2020 AMBER 99
Open NSP9 NSP9 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W4B SARS-CoV-2 1 Exscalate4CoV 3477 GROMACS 2020 AMBER 99
Open NSP3 NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W02 SARS-CoV-2 1 Exscalate4CoV 2506 GROMACS 2020 AMBER 99
Open SARS spike receptor binding domain bound with FERR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12582 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Vito Genna 3004 GROMACS 2019.1 None
Open Human Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9517 GROMACS 2019.1 None
Open SARS spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Vito Genna 3000 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Vito Genna 2985 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Adam Hospital 3008 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Adam Hospital 2995 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Adam Hospital 3006 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Adam Hospital 3010 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Adam Hospital 2999 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12510 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Rhinolophus Affinis ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12584 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with FERR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12586 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with MACR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12599 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Pangolin ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12562 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with PUS ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12589 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN1 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12607 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN2 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12600 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN3 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12601 GROMACS 2019.1 None
Open Bat-SARSr-CoV RATG13 spike receptor binding domain bound with ZIBB ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12529 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12517 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with MACR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12595 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with Pangolin ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12558 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with PUS ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12585 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with SIN1 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12603 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with SIN2 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12596 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with SIN3 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12597 GROMACS 2019.1 None
Open SARS spike receptor binding domain bound with ZIBB ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12525 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with human ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12510 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12575 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12588 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12551 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12578 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12596 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12589 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12590 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12518 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with AFFINIS ACE2 (REAL) ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12573 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12502 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12567 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12580 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12543 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12570 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12588 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12581 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12582 GROMACS 2019.1 None
Open SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Vito Genna 12510 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Adam Hospital 12525 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Adam Hospital 12512 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Adam Hospital 12523 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Adam Hospital 12527 GROMACS 2019.1 None
Open Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 ACE2,
Spike 		Spike glycoprotein,
Angiotensin-converting enzyme 2 		SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 6VW1 Homo sapiens,
SARS-CoV-2 		1 Adam Hospital 12516 GROMACS 2019.1 None
Open Human Angiotensin-converting enzyme 2 (ACE2), USA ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9517 GROMACS 2019.1 None
Open FERR Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9582 GROMACS 2019.1 None
Open MACR Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9595 GROMACS 2019.1 None
Open Pangolin Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9558 GROMACS 2019.1 None
Open PUS Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9585 GROMACS 2019.1 None
Open SIN1 Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9603 GROMACS 2019.1 None
Open SIN2 Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9596 GROMACS 2019.1 None
Open SIN3 Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9597 GROMACS 2019.1 None
Open ZIBB Angiotensin-converting enzyme 2 (ACE2) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens 1 Vito Genna 9525 GROMACS 2019.1 None
Open DESRES 100 µs MD of 3CLpro, no water or ions (100 µs) NSP5 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6Y84 SARS-CoV-2 1 D. E. Shaw Research 9364 Anton supercomputer specific tools None DES-Amber
Open Gromacs 60 ns MD of SARS-CoV-2 spike trimer, All Atom model (60 ns) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 1 Dmitry Morozov 52329 GROMACS 2018.8 charmm27
Open DESRES-ANTON-10940402 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (aclidinium) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens aclidinium 1 D. E. Shaw Research 9713 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986449 2 µs simulation 1 of 78 FDA approved or investigational drug molecules binding to the ectodomain of human ACE2, no water or ions (afeletecan) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens afeletecan 1 D. E. Shaw Research 9764 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918588 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (amentoflavone) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens amentoflavone 1 D. E. Shaw Research 9708 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930330 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (azathioprine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens azathioprine 1 D. E. Shaw Research 9676 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986305 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (barusiban) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens barusiban 1 D. E. Shaw Research 9772 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985913 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (bekanamycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens bekanamycin 1 D. E. Shaw Research 9724 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940311 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (bendamustine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens bendamustine 1 D. E. Shaw Research 9694 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986801 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (berzosertib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens berzosertib 1 D. E. Shaw Research 9709 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918574 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (birinapant) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens birinapant 1 D. E. Shaw Research 9764 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10921548 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (brequinar) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens brequinar 1 D. E. Shaw Research 9693 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986755 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (brigatinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens brigatinib 1 D. E. Shaw Research 9730 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930513 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (bromocriptine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens bromocriptine 1 D. E. Shaw Research 9734 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930315 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (brompheniramine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens brompheniramine 1 D. E. Shaw Research 9689 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940945 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (bunazosin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens bunazosin 1 D. E. Shaw Research 9705 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986295 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (capreomycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens capreomycin 1 D. E. Shaw Research 9744 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986707 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (ceritinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens ceritinib 1 D. E. Shaw Research 9725 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-11040472 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (chloroquine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens chloroquine 1 D. E. Shaw Research 9700 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941001 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (cimicoxib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens cimicoxib 1 D. E. Shaw Research 9688 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918446 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (conivaptan) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens conivaptan 1 D. E. Shaw Research 9715 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985309 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (copanlisib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens copanlisib 1 D. E. Shaw Research 9713 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985767 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (dabigatran) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens dabigatran 1 D. E. Shaw Research 9710 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985081 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (dacomitinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens dacomitinib 1 D. E. Shaw Research 9709 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985418 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (dasatinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens dasatinib 1 D. E. Shaw Research 9710 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940955 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (delavirdine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens delavirdine 1 D. E. Shaw Research 9711 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940322 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (desvenlafaxine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens desvenlafaxine 1 D. E. Shaw Research 9695 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940392 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (deutivacaftor) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens deutivacaftor 1 D. E. Shaw Research 9707 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918477 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (dimenhydrinate) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens dimenhydrinate 1 D. E. Shaw Research 9691 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930274 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (disopyramide) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens disopyramide 1 D. E. Shaw Research 9705 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985120 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (doxazosin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens doxazosin 1 D. E. Shaw Research 9709 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941126 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (doxazosin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens doxazosin 1 D. E. Shaw Research 9709 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986556 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (e7107) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens e7107 1 D. E. Shaw Research 9768 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986407 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (elamipretide) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens elamipretide 1 D. E. Shaw Research 9748 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986393 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (elbasvir) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens elbasvir 1 D. E. Shaw Research 9770 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918481 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (eletriptan) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens eletriptan 1 D. E. Shaw Research 9704 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940915 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (elvitegravir) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens elvitegravir 1 D. E. Shaw Research 9704 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940388 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (fluoxetine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens fluoxetine 1 D. E. Shaw Research 9691 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930296 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (fluvastatin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens fluvastatin 1 D. E. Shaw Research 9705 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918487 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (gemifloxacin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens gemifloxacin 1 D. E. Shaw Research 9698 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985758 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (gentamicin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens gentamicin 1 D. E. Shaw Research 9731 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985447 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (imatinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens imatinib 1 D. E. Shaw Research 9719 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986447 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (ipamorelin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens ipamorelin 1 D. E. Shaw Research 9754 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985229 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (kanamycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens kanamycin 1 D. E. Shaw Research 9722 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985989 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (KPT-9274) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens KPT-9274 1 D. E. Shaw Research 9725 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940981 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (lixivaptan) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens lixivaptan 1 D. E. Shaw Research 9705 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930235 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (mefloquine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens mefloquine 1 D. E. Shaw Research 9693 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918449 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (methylnaltrexone) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens methylnaltrexone 1 D. E. Shaw Research 9702 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930143 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (methylprednisolone) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens methylprednisolone 1 D. E. Shaw Research 9707 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918451 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (metronidazole) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens metronidazole 1 D. E. Shaw Research 9671 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918469 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (midazolam) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens midazolam 1 D. E. Shaw Research 9687 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986091 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (modithromycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens modithromycin 1 D. E. Shaw Research 9775 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986538 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (nafithromycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens nafithromycin 1 D. E. Shaw Research 9773 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985237 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (netilmicin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens netilmicin 1 D. E. Shaw Research 9728 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918458 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (netupitant) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens netupitant 1 D. E. Shaw Research 9724 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930145 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (nevirapine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens nevirapine 1 D. E. Shaw Research 9684 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930511 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (orphenadrine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens orphenadrine 1 D. E. Shaw Research 9694 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918567 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (panobinostat) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens panobinostat 1 D. E. Shaw Research 9699 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10921546 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (pelitinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens pelitinib 1 D. E. Shaw Research 9706 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918441 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (perphenazine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens perphenazine 1 D. E. Shaw Research 9704 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986035 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (pimecrolimus) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens pimecrolimus 1 D. E. Shaw Research 9774 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930264 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (pimecrolimus) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens pimecrolimus 1 D. E. Shaw Research 9774 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940352 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (pioglitazone) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens pioglitazone 1 D. E. Shaw Research 9695 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930133 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (pramoxine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens pramoxine 1 D. E. Shaw Research 9699 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940855 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (prazosin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens prazosin 1 D. E. Shaw Research 9700 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940404 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (primaquine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens primaquine 1 D. E. Shaw Research 9691 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940411 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (prochlorperazine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens prochlorperazine 1 D. E. Shaw Research 9700 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940316 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (propylhexedrine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens propylhexedrine 1 D. E. Shaw Research 9683 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918467 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (rabeprazole) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens rabeprazole 1 D. E. Shaw Research 9696 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986389 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (ruzasvir) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens ruzasvir 1 D. E. Shaw Research 9774 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940823 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (sivifene) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens sivifene 1 D. E. Shaw Research 9693 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985087 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (sonidegib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens sonidegib 1 D. E. Shaw Research 9712 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940328 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (ticlopidine) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens ticlopidine 1 D. E. Shaw Research 9682 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940935 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (tivozanib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens tivozanib 1 D. E. Shaw Research 9702 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985687 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (tobramycin) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens tobramycin 1 D. E. Shaw Research 9723 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940308 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (topiramate) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens topiramate 1 D. E. Shaw Research 9693 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986138 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (TT-232) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens TT-232 1 D. E. Shaw Research 9776 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918575 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (vadimezan) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens vadimezan 1 D. E. Shaw Research 9685 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10986018 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (ziritaxestat) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens ziritaxestat 1 D. E. Shaw Research 9727 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10985437 2 µs simulation of an investigational or FDA approved drug molecule binding to the ectodomain of human ACE2, no water or ions (acalabrutinib) ACE2 Angiotensin-converting enzyme 2 ACE2_HUMAN Q9BYF1 6VW1 Homo sapiens acalabrutinib 1 D. E. Shaw Research 9708 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930851 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (zileuton) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 zileuton 1 D. E. Shaw Research 14482 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930523 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (alprostadil) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 alprostadil 1 D. E. Shaw Research 14512 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940986 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (amcinonide) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 amcinonide 1 D. E. Shaw Research 14525 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942625 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (aprepitant) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 aprepitant 1 D. E. Shaw Research 14512 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10921672 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atazanavir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 atazanavir 1 D. E. Shaw Research 14557 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930821 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atorvastatin) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 atorvastatin 1 D. E. Shaw Research 14529 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942532 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atropine) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 atropine 1 D. E. Shaw Research 14499 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941382 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (azilsartan) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 azilsartan 1 D. E. Shaw Research 14506 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930748 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (brigatinib) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 brigatinib 1 D. E. Shaw Research 14534 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940762 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (captopril) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 captopril 1 D. E. Shaw Research 14482 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941841 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (calcifediol) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 calcifediol 1 D. E. Shaw Research 14527 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941424 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cefamandole nafate) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 cefamandole nafate 1 D. E. Shaw Research 14504 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918686 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cefixime) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 cefixime 1 D. E. Shaw Research 14497 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941112 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (clobazam) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 clobazam 1 D. E. Shaw Research 14488 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941273 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (CP-195543) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 CP-195543 1 D. E. Shaw Research 14503 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918731 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (darunavir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 darunavir 1 D. E. Shaw Research 14529 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941722 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (deferasirox) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 deferasirox 1 D. E. Shaw Research 14496 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942525 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (dihydroergotamine) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 dihydroergotamine 1 D. E. Shaw Research 14535 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10931330 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (divalproex sodium) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 divalproex sodium 1 D. E. Shaw Research 14480 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918694 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (duloxetine) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 duloxetine 1 D. E. Shaw Research 14495 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10931344 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (efavirenz) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 efavirenz 1 D. E. Shaw Research 14484 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930719 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (fluticasone propionate) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 fluticasone propionate 1 D. E. Shaw Research 14519 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10906572 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (iloprost) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 iloprost 1 D. E. Shaw Research 14511 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941783 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (isocarboxazid) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 isocarboxazid 1 D. E. Shaw Research 14484 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941101 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (ketoconazole) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 ketoconazole 1 D. E. Shaw Research 14518 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942558 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lapatinib) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 lapatinib 1 D. E. Shaw Research 14520 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941419 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (levomefolate calcium) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 levomefolate calcium 1 D. E. Shaw Research 14510 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941234 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lometrexol) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 lometrexol 1 D. E. Shaw Research 14508 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10931493 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lomibuvir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 lomibuvir 1 D. E. Shaw Research 14520 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10932268 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (megestrol acetate) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 megestrol acetate 1 D. E. Shaw Research 14514 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10906575 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (methsuximide) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 methsuximide 1 D. E. Shaw Research 14482 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918707 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nebivolol) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 nebivolol 1 D. E. Shaw Research 14509 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10906602 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (naloxone) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 naloxone 1 D. E. Shaw Research 14500 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942574 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nilutamide) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 nilutamide 1 D. E. Shaw Research 14486 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930676 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nitazoxanide) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 nitazoxanide 1 D. E. Shaw Research 14484 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941210 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (pelitrexol) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 pelitrexol 1 D. E. Shaw Research 14508 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941177 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (raltitrexed) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 raltitrexed 1 D. E. Shaw Research 14506 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941364 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (rebamipide) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 rebamipide 1 D. E. Shaw Research 14494 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941282 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (recoflavone) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 recoflavone 1 D. E. Shaw Research 14499 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10921687 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (ritonavir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 ritonavir 1 D. E. Shaw Research 14552 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10940767 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (rivaroxaban) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 rivaroxaban 1 D. E. Shaw Research 14501 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10942509 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (tadalafil) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 tadalafil 1 D. E. Shaw Research 14502 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10931335 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (telaprevir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 telaprevir 1 D. E. Shaw Research 14556 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10931329 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (tenofovir) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 tenofovir 1 D. E. Shaw Research 14487 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10918688 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (terazosin) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 terazosin 1 D. E. Shaw Research 14508 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10906555 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (treprostinil) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 treprostinil 1 D. E. Shaw Research 14515 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941754 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (triazolam) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 triazolam 1 D. E. Shaw Research 14489 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10930743 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (vorapaxar) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 vorapaxar 1 D. E. Shaw Research 14523 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941318 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (AZD-8330) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 AZD-8330 1 D. E. Shaw Research 14495 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open DESRES-ANTON-10941772 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cobimetinib) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 cobimetinib 1 D. E. Shaw Research 14506 Anton supercomputer specific tools None Amber ff99SB-ILDN
Open Spike protein in the Open state (N165A / N234A mutations) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 1 Amaro Lab 71294 NAMD 2.14 CHARMM36 N/D
Open Spike protein in the Open state Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 1 Amaro Lab 72759 NAMD 2.14 CHARMM36 N/D
Open Spike protein in the Closed state Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 1 Amaro Lab 72759 NAMD 2.14 CHARMM36 N/D
Open Spike protein bound to the human ACE2 receptor ACE2,
Spike 		Angiotensin-converting enzyme 2,
Spike glycoprotein 		ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6M0J Homo sapiens,
SARS-CoV-2 		1 California State University, Los Angeles and Virginia Tech 117028 Amber18 Pmem Cuda N/D Amber ff14SB N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_1_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_1_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_1_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_1_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_2_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_2_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_2_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VSB_2_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_1_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_1_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_1_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_1_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_2_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_2_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_2_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Open Fully-glycosylated full-length S protein model (model 6VXX_2_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 Cholesterol, DPP, POP, PSM 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Open Apo SARS-CoV-2 PLPro (from PDB 6WRH C-chain) NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6WRH SARS-CoV-2 1 Chang group, University of California, Riverside 4897 Amber18 2.14 Amber ff14SB N/D
Open Apo SARS-CoV-2 PLPro (from PDB 6W9C C-chain) NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W9C SARS-CoV-2 1 Chang group, University of California, Riverside 4897 Amber18 N/D Amber ff14SB N/D
Open 3k bound SARS-CoV-2 PLPro NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W9C SARS-CoV-2 S88 1 Chang group, University of California, Riverside 4954 Amber18 N/D Amber ff14SB-GAFF2 N/D
Open NS8 in aqueous solution ORF8 ORF8 protein NS8_SARS2 P0DTC8 7JTL SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 67873 AceMD 3.2.3 CHARMM36 2019
Open Envelope small membrane protein in aqueous solution E Envelope small membrane protein VEMP_SARS2 P0DTC4 7K3G SARS-CoV-2 POPC 1 Institut Hospital del Mar d'Investigacions Mèdiques 62013 AceMD 3.2.3 CHARMM36 2019
Open NSP1 in aqueous solution NSP1 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 7k3n SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 21343 AceMD 3.2.3 CHARMM36 2019
Open NSP10 in aqueous solution NSP10 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6ZCT SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 23133 AceMD 3.2.3 CHARMM36 2019
Open Nucleocapsid dimerization domain P21 form in aqueous solution N Nucleoprotein NCAP_SARS2 P0DTC9 6WZQ SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 44268 AceMD 3.2.3 CHARMM36 2019
Open ORF7a in aqueous solution ORF7a ORF7a protein NS7A_SARS2 P0DTC7 6W37 SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 21397 AceMD 3.2.3 CHARMM36 2019
Open Helicase NSP13 in aqueous solution NSP13 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6ZSL SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 170510 AceMD 3.2.3 CHARMM36 2019
Open NendoU NSP15 in aqueous solution NSP15 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6VWW SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 88694 AceMD 3.2.3 CHARMM36 2019
Open NSP16 in aqueous solution NSP16 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6W4H SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 108754 AceMD 3.2.3 CHARMM36 2019
Open ORF3A in aqueous solution ORF3a ORF3a protein AP3A_SARS2 P0DTC3 6XDC SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 105393 AceMD 3.2.3 CHARMM36 2019
Open ORF9B in aqueous solution (missing loops modelled) ORF9b ORF9b protein ORF9B_SARS2 P0DTD2 6Z4U SARS-CoV-2 1 Institut Hospital del Mar d'Investigacions Mèdiques 70521 AceMD 3.2.3 CHARMM36 2019
Open Main Protease (Mpro) in Complex with ML188 (no mutation) NSP5 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 7L0D SARS-CoV-2 ML188 3 Institut Hospital del Mar d'Investigacions Mèdiques 83351 AceMD 3.2.3 CHARMM36 2019
Open Main Protease (Mpro) in Complex with ML188 (A191V mutation) NSP5 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 7L0D SARS-CoV-2 ML188 3 Institut Hospital del Mar d'Investigacions Mèdiques 83402 AceMD 3.2.3 CHARMM36 2019
Open Main Protease (Mpro) in Complex with ML188 (T24A mutation) NSP5 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 7L0D SARS-CoV-2 ML188 3 Institut Hospital del Mar d'Investigacions Mèdiques 83338 AceMD 3.2.3 CHARMM36 2019
Open Macrodomain (NSP3) in complex with ADP-ribose NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6WOJ SARS-CoV-2 ADP-ribose 3 Institut Hospital del Mar d'Investigacions Mèdiques 33414 AceMD 3.2.3 CHARMM36 2019
Open Macrodomain (NSP3) in complex with ADP-ribose (S167L mutation) NSP3 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6WOJ SARS-CoV-2 ADP-ribose 3 Institut Hospital del Mar d'Investigacions Mèdiques 33341 AceMD 3.2.3 CHARMM36 2019
Open NSP5 Apo form NSP5 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 6LU7 SARS-CoV-2 2 Exscalate4CoV - CINECA 9364 GROMACS 2020.2 AMBER 99
Open Nucleoprotein N Nucleoprotein NCAP_SARS2 P0DTC9 6VYO SARS-CoV-2 1 Exscalate4CoV - CINECA 7782 GROMACS 2020.2 AMBER 99
Open NSP-13 Helicase NSP13 Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 Theoretical model
(Template: 6JYT) 		SARS-CoV-2 1 Exscalate4CoV - CINECA 9294 GROMACS 2020.2 AMBER 99
Open NSP14/NSP10 NSP14,
NSP10 		Replicase polyprotein 1ab R1AB_SARS2 P0DTD1 Theoretical model
(Template: 5c8s) 		SARS-CoV-2 1 Exscalate4CoV 5149 GROMACS 2020.2 AMBER 99
Open Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c002 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 7K8T SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75321 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c002 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 7K8U SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75069 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c105 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 - SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 68086 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c105 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6XCM SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 71414 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-open state in complex with antibody c105 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6XCN SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 74742 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in closed-closed-closed state in complex with antibody c119 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 - SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75306 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c119 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 7K8W SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75306 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c119 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 - SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75306 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c121 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 7K8X SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75273 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c121 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 7K8Y SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 75273 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-open-open state in complex with antibody ey6a Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6ZDH SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 84309 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in closed-closed-closed state in complex with antibody s309 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6WPS SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 74904 GROMACS 2018.6 CHARMM36(m) -
Open Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody s309 Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6WPT SARS-CoV-2 1 Lehigh University, Bethlehem (CHARMM-GUI) 74769 GROMACS 2018.6 CHARMM36(m) -