Project ID: plumID:21.018
Name: Localized Volume-based Metadynamics
Keywords: LV-MetaD, Volume-based MetaD, Metadynamics, Ligand binding, Induced-fit effects, Binding pose identification
PLUMED version: 2.6
Contributor: Riccardo Capelli
Submitted on: 04 May 2021
Last revised: 04 Aug 2021
Publication: Q. Zhao et al., An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors, (2021)
PLUMED input files
Last tested: 18 Sep 2021, 18:44:36
Project description and instructions
All the input files to simulate MacroD1, MacroD2, and the studied mutants of MacroD2 (Y190N and I189R) in complex with ADPr using Gromacs 2019.2 are in the input folder. In the plumed_metad folder 2 reference input files for parabolic and 1/3 sphere volume restraint are available. In the plumed_reweight folder the reweight input file is available.
[v1] 04 May 2021: original submission
[v2] 04 Aug 2021: updated doi
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