Simulation report

Technical information

Parameters

Software and version: ACEMD, 3203

Forcefield and version: CHARMM, 36

Solvent type: TIP3P

Membrane type: Homogeneous

Time step : 4.0 fs

Delta : 4.0 ns

Submitted by: GPCRmd community

Simulation components

Ligands

Orthosteric ligand(s)

Naltrindole


Experimental Data:
Ki: 0.199 nM More details

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Mutations

Table of simulated mutations

(Mutations shown in blue at the viewer)

Residue Generic num. From To
37 - P S


Other molecules



References in which this simulation is mentioned


Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K.S. Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Tomasz Maciej Stepniewski, Nathalie Worp, Alejandro Varela-Rial, Adrián Morales-Pastor, Brian Medel Lacruz, Gáspár Pándy-Szekeres, Eduardo Mayol, Rasmus Fonseca, Toni Giorgino, Jens Carlsson, Xavier Deupi, Slawomir Filipek, José Carlos Gómez-Tamayo, Angel Gonzalez, Hugo Gutierrez-de-Teran, Mireia Jimenez, Willem Jespers, Jon Kapla, Peter Kolb, Dorota Latek, Maria Marti-Solano, Pierre Matricon, Minos-Timotheos Matsoukas, Przemyslaw Miszta, Mireia Olivella, Laura Perez-Benito, Santiago Ríos, Iván Rodríguez-Torrecillas, Jessica Sallander, Agnieszka Sztyler, Silvana Vasile, Peter W. Hildebrand, Gianni De Fabritiis, David E. Gloriam, Arnau Cordomi, Ramon Guixà-González, Jana Selent. 2019. GPCRmd uncovers the dynamics of the 3D-GPCRome. bioRxiv. doi:10.1101/839597 (https://doi.org/10.1101/839597)



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