Project ID: plumID:22.027
Name: Molecular Dynamics simulations of BANAL-236 RBD-hACE2 complexes
Archive: https://github.com/maxbonomi/BANAL-236/archive/main.zip (browse)
Category: bio
Keywords: SARS-CoV-2, COVID-19, MD, human-ACE2, spike, BANAL-236, receptor-binding domain
PLUMED version: 2.7
Contributor: Max Bonomi
Submitted on: 10 Jun 2022
Publication: Temmam S. et al. SARS-CoV-2-Related Bat Virus in Human Relevant Models Sheds Light on the Proximal Origin of COVID-19

PLUMED input files

File Compatible with
V391I/V391I.1/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master
V391I/V391I.2/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master
V391I/V391I.3/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master
WT/WT.1/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master
WT/WT.2/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master
WT/WT.3/3-ANALYSIS/plumed_driver.dat tested on v2.9 tested on master

Last tested: 24 Mar 2023, 17:16:50

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 the WT and mutant BANAL-236 spike-RBD/human-ACE2 complexes. See README.md for more information and detailed instructions.

Submission history
[v1] 10 Jun 2022: original submission

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plumeDnest:22.027