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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
SARS spike receptor binding domain bound with FERR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12582 GROMACS 2019.1 None
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
SARS spike receptor binding domain Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VW1 SARS-CoV-2 1 Vito Genna 3000 GROMACS 2019.1 None
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
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
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
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
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
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
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12510 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Rhinolophus Affinis ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12584 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with FERR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12586 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with MACR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12599 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Pangolin ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12562 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with PUS ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12589 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN1 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12607 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN2 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12600 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN3 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12601 GROMACS 2019.1 None
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with ZIBB ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12529 GROMACS 2019.1 None
SARS spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12517 GROMACS 2019.1 None
SARS spike receptor binding domain bound with MACR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12595 GROMACS 2019.1 None
SARS spike receptor binding domain bound with Pangolin ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12558 GROMACS 2019.1 None
SARS spike receptor binding domain bound with PUS ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12585 GROMACS 2019.1 None
SARS spike receptor binding domain bound with SIN1 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12603 GROMACS 2019.1 None
SARS spike receptor binding domain bound with SIN2 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12596 GROMACS 2019.1 None
SARS spike receptor binding domain bound with SIN3 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12597 GROMACS 2019.1 None
SARS spike receptor binding domain bound with ZIBB ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12525 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with human ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12510 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12575 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12588 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12551 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12578 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12596 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12589 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12590 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12518 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with AFFINIS ACE2 (REAL) Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12573 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12502 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12567 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12580 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12543 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12570 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12588 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12581 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12582 GROMACS 2019.1 None
SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Vito Genna 12510 GROMACS 2019.1 None
Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Adam Hospital 12525 GROMACS 2019.1 None
Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Adam Hospital 12512 GROMACS 2019.1 None
Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Adam Hospital 12523 GROMACS 2019.1 None
Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Adam Hospital 12527 GROMACS 2019.1 None
Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 Spike Angiotensin-converting enzyme 2,
Spike glycoprotein
ACE2_HUMAN, SPIKE_SARS2 Q9BYF1 P0DTC2 6VW1 Homo sapiens,
SARS-CoV-2
1 Adam Hospital 12516 GROMACS 2019.1 None
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Spike protein bound to the human ACE2 receptor Spike Spike glycoprotein,
Angiotensin-converting enzyme 2
SPIKE_SARS2, ACE2_HUMAN P0DTC2 Q9BYF1 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
Fully-glycosylated full-length S protein model (model 6VSB_1_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_1_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_1_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_1_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_2_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_2_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_2_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VSB_2_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VSB SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_1_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_1_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_1_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_1_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_2_1_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_2_1_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_2_2_1) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 332712 GROMACS 2019.2 CHARMM36m N/D
Fully-glycosylated full-length S protein model (model 6VXX_2_2_2) Spike Spike glycoprotein SPIKE_SARS2 P0DTC2 6VXX SARS-CoV-2 POP, PSM, DPP, Cholesterol 1 Lehigh University, Bethlehem (CHARMM-GUI) 338232 GROMACS 2019.2 CHARMM36m N/D
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -