Project ID: plumID:20.005
Name: Muscarinic M2 receptor/ligand Frequency-Adaptive Metadynamics and QM/MM calculations
Archive: https://github.com/riccardocapelli/papers_data/raw/master/muscarinic_m2_2020/input_data.zip
Category: bio
Keywords: Frequency-adaptive metadynamics, multiple-walkers metadynamics, well-tempered metadynamics, GPCR, receptor, Adiabatic Bias MD
PLUMED version: 2.5
Contributor: Riccardo Capelli
Submitted on: 09 Mar 2020
Last revised: 07 Sep 2020
Publication: R. Capelli, W. Lyu, V. Bolnykh, S. Meloni, J. M. H. Olsen, U. Rothlisberger, M. Parrinello, P. Carloni, Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study. The Journal of Physical Chemistry Letters. 11, 6373–6381 (2020)
PLUMED input files
Last tested: 12 Apr 2024, 11:37:05
Project description and instructions
This egg contains the structure and input files for the M2 muscarinic receptor with iperoxo calculations for both classical force field (with GROMACS 2018.6) and QM/MM (GROMACS+CPMD with MiMiC interface), the PLUMED files for Ratcheted MD (ratchet folder), well-tempered metadynamics (WT-MetaD folder), frequency-adaptive metadynamics (FA-MetaD), and reweighting procedure (reweighting).
Submission history
[v1] 09 Mar 2020: original submission
[v2] 23 May 2020: updated doi
[v3] 07 Sep 2020: updated doi
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