Project ID: plumID:21.037
Name: Molecular Dynamics simulations of RBD/hACE2 complexes
Archive: https://github.com/maxbonomi/bat-MD/archive/main.zip (browse)
Category: bio
Keywords: SARS-CoV-2, COVID-19, MD, human-ACE2, spike, receptor-binding domain
PLUMED version: 2.7
Contributor: Max Bonomi
Submitted on: 04 Sep 2021
Last revised: 17 Sep 2021
Publication: S. Temmam et al., Coronaviruses with a SARS-CoV-2-like receptor-binding domain allowing ACE2-mediated entry into human cells isolated from bats of Indochinese peninsula, (2021)

PLUMED input files

File Compatible with
…ANAL-236-CoV.1/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…ANAL-236-CoV.2/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…ANAL-236-CoV.3/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…L-52-103-CoV.1/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…L-52-103-CoV.2/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…L-52-103-CoV.3/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…2/SARS-CoV-2.1/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…2/SARS-CoV-2.2/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master
…2/SARS-CoV-2.3/3-ANALYSIS/PLUMED/plumed_driver.dat tested on v2.8 tested on master

Last tested: 30 Nov 2021, 15:10:22

Project description and instructions
This egg contains the GROMACS topology and input files as well as the PLUMED/python analysis scripts needed to reproduce the Molecular Dynamics simulations of 3 different spike-RBD/human-ACE2 complexes reported here. See README.md for more information and detailed instructions.

Submission history
[v1] 04 Sep 2021: original submission
[v2] 17 Sep 2021: updated DOI

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plumeDnest:21.037