Project ID: plumID:20.027
Name: Allosteric Regulation of SARS-CoV-2 Protease. Towards Informed Structure-Based Drug Discovery
Archive: https://github.com/Tenchberry/Allosteric_SARSCoV2_MetaD/raw/main/MetaD_MPro_His41.zip
Category: bio
Keywords: SARS-CoV2, MPro, Covid-19, Molecular Dynamics, Metadynamics, Computer-Aided Drug Discovery
PLUMED version: 2.5
Contributor: Khaled Abdel-Maksoud
Submitted on: 09 Oct 2020
Publication: K. Abdel-Maksoud, M. A. al-Badri, C. Lorenz, J. W. Essex, Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery, (2020)

PLUMED input files

File Compatible with
MetaD_script.dat tested on v2.6 tested on master
MetaD_analysis.dat tested on v2.6 tested on master

Last tested: 18 Oct 2020, 14:51:46

Project description and instructions
MetaD_script - Script for executing metadynamics simulation biasing over the His41 side chain dihedral within SARS-CoV2 main protease. MetaD_analysis - Outputs the evolution of the His41 side chain dihedrals and the His41-Cys145 dyad distance within SARS-CoV2 MPro simulations.

Submission history
[v1] 09 Oct 2020: original submission

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plumeDnest:20.027