Project ID: plumID:19.036
Name: Thermodynamics and kinetics of G protein-coupled receptor activation
Archive: https://github.com/dprovasi/plumed_repo/raw/master/receptor_activation.zip
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 (2018)

PLUMED input files

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

Last tested: 28 Feb 2024, 07:08:19

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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plumeDnest:19.036