Project ID: plumID:19.036
Name: Thermodynamics and kinetics of G protein-coupled receptor activation
Keywords: metadynamics, allostery, receptor conformation, GPCR, pharmacology
PLUMED version: 2.2
Contributor: Davide Provasi
Submitted on: 07 May 2019
Publication: D. Meral, D. Provasi, M. Filizola, An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber, The Journal of Chemical Physics 149, 224101 (2018)
PLUMED input files
Last tested: 15 Jan 2020, 17:49:21
Project description and instructions
Path collective variables (PCV) defined using inter-molecular contact maps between the side-chain center of masses of residues are used to describe the transition between the active and inactive crystal structures of the mu-opioid receptor bound to morphine. PLUMED (2.2.3) and Gromacs (5.1.4) input topologies and initial coordinates are provided.
[v1] 07 May 2019: original submission
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