Project ID: plumID:22.027
Name: Molecular Dynamics simulations of BANAL-236 RBD-hACE2 complexes
Archive: https://github.com/COSBlab/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: S. Temmam, X. Montagutelli, C. Herate, F. Donati, B. Regnault, M. Attia, E. Baquero Salazar, D. Chretien, L. Conquet, G. Jouvion, J. Pipoli Da Fonseca, T. Cokelaer, F. Amara, F. Relouzat, T. Naninck, J. Lemaitre, N. Derreudre‐Bosquet, Q. Pascal, M. Bonomi, T. Bigot, S. Munier, F. A. Rey, R. Le Grand, S. van der Werf, M. Eloit, SARS‐CoV‐2‐related bat virus behavior in human‐relevant models sheds light on the origin of COVID‐19. EMBO reports. 24 (2023)

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: 22 Apr 2024, 20:51:54

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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