Project ID: plumID:19.036
Name: Thermodynamics and kinetics of G protein-coupled receptor activation
Category: bio
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

File Compatible with
plumed.dat tested on v2.9 tested on master

Last tested: 05 Jun 2023, 13:26:37

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.

Submission history
[v1] 07 May 2019: original submission

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