Project ID: plumID:20.021
Name: Mapping the transition state for a binding reaction between ancient intrinsically disordered proteins.
Archive: https://zenodo.org/record/3941575/files/PLUMED_NEST_AncestralTS.zip
Category: bio
Keywords: phi-values, restrained MD, transition-state, protein folding, disordered proteins, protein evolution
PLUMED version: 2.6
Contributor: Cristina Paissoni
Submitted on: 13 Jul 2020
Publication: E. Karlsson et al., Mapping the transition state for a binding reaction between ancient intrinsically disordered proteins, Journal of Biological Chemistry , jbc.RA120.015645 (2020)

PLUMED input files

File Compatible with
plumed_K10.dat tested on v2.6 tested on master
plumed_K200.dat tested on v2.6 tested on master
plumed_K50.dat tested on v2.6 tested on master

Last tested: 18 Oct 2020, 14:52:15

Project description and instructions
this is a restrained MD simulation using simulated annealing employed to model the transition state of a protein using phi-value data it can be run using gromacs 2018 or more recent

Submission history
[v1] 13 Jul 2020: original submission

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plumeDnest:20.021