Project ID: plumID:21.043
Name: Predicting the Conformational Variability of Oncogenic GTP-bound G12D Mutated KRas-4B Proteins at Cell Membranes
Archive: https://github.com/maxbonomi/plumed-nest-data/raw/master/projects-2022/PLUMED-NEST.zip
Category: chemistry
Keywords: well-tempered metadynamics, KRas-4B, anionic membrane, conformational variability
PLUMED version: 2.4
Contributor: Huixia Lu
Submitted on: 02 Nov 2021
Publication: H. Lu, J. Martí, Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes. Nanoscale. 14, 3148–3158 (2022)

PLUMED input files

File Compatible with
PLUMED-NEST/plumed-1.dat tested on v2.8 tested on master

Last tested: 20 May 2022, 08:19:18

Project description and instructions
Software used was gromacs-2018.3 patched with plumed v2.4. Well-tempered metadynamics simulations were executed using the command gmx mdrun -s 1500ns-metadynamics.tpr -plumed plumed.dat.

Submission history
[v1] 02 Nov 2021: original submission

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plumeDnest:21.043