Project ID: plumID:20.000
Name: Muscarinic M2 receptor-ligand funnel metadynamics
Category: bio
Keywords: multiple walker metadynamics, well-tempered metadynamics, funnel metadynamics, MC-HLDA, GPCR, receptor, Adiabatic Bias MD
PLUMED version: 2.5
Contributor: Riccardo Capelli
Submitted on: 03 Feb 2020
Publication: R. Capelli, A. Bochicchio, G. Piccini, R. Casasnovas, P. Carloni, M. Parrinello, Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations. Journal of Chemical Theory and Computation. 15, 3354–3361 (2019)

PLUMED input files

File Compatible with
ratchet/rMD_plumed.dat tested on v2.9 tested on master
funnel_metad/funnel_metad_plumed.dat tested on v2.9 tested on master
reweighting/reweighting.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 07:02:24

Project description and instructions
This egg contains (I) the structure and input files for the M2 muscarinic receptor with iperoxo (input folder), (II) the plumed file for Ratcheted MD (ratcheted folder), (III) the plumed file for funnel metadynamics (funnel_metad folder), and (IV) the input file for the reweighting procedure.

Submission history
[v1] 03 Feb 2020: original submission

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