Project ID: plumID:19.035
Name: Dimerization of GPCRs from coarse-grained umbrella sampling
Archive: https://github.com/dprovasi/plumed_repo/raw/master/dimer_US.zip
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 et al., Molecular details of dimerization kinetics reveal negligible populations of transient ยต-opioid receptor homodimers at physiological concentrations, Scientific Reports 8 (2018)

PLUMED input files

File Compatible with
plumed.dat tested on v2.5 tested on master

Last tested: 18 Aug 2019, 14:16:48

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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plumeDnest:19.035