Project ID: plumID:19.035
Name: Dimerization of GPCRs from coarse-grained umbrella sampling
Category: bio
Keywords: Umbrella sampling, coarse-grained, GPCR, protein-protein binding free energy, dimerization
PLUMED version: 2.2.3
Contributor: Davide Provasi
Submitted on: 07 May 2019
Publication: D. Meral, D. Provasi, D. Prada-Gracia, J. Möller, K. Marino, M. J. Lohse, M. Filizola, Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations. Scientific Reports. 8 (2018)

PLUMED input files

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

Last tested: 28 Feb 2024, 06:58:41

Project description and instructions
The contributed input files define umbrella sampling simulations on the relative distance and orientation of two mu-opioid receptor dimers. The proteins and explicit membrane are described using the Martini coarse-grained model. Gromacs (5.1.3) and PLUMED (2.2.3) input files and Martini 2.0 topologies are provided.

Submission history
[v1] 07 May 2019: original submission

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