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, 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 |   |
Last tested: 22 Apr 2024, 20:54:13
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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