Project ID: plumID:23.005
Name: A general metadynamics protocol to simulate activation/deactivation of Class A GPCRs
Keywords: metadynamics, activation/deactivation, activation index, GPCRs, 5HT1A
PLUMED version: 2.5.3
Contributor: Timothy Clark
Submitted on: 13 Feb 2023
PLUMED input files
Last tested: 26 Sep 2023, 07:13:42
Project description and instructions
Multiple-walkers Metadynamics simulations were performed using GROMACS 2019.4 with the PLUMED 2.5.3 plug-in. Topologies for the receptors were generated using the AMBER99SB-ILDN force field. Ligands were parameterized using the generalized AMBER force field (GAFF) together with AM1-BCC partial charges.
[v1] 13 Feb 2023: original submission
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