Project ID: plumID:20.001
Name: Conformational stability and dynamics in solution and in crystals report similarly on unfolding and aggregation propensity of amyloidogenic proteins
Archive: https://github.com/carlocamilloni/papers-data/raw/master/zip-for-nest/2020/sala20_b2m.zip
Category: bio
Keywords: metainference, metadynamics, NMR, protein dynamics, b2m, protein crystals
PLUMED version: 2.6
Contributor: Carlo Camilloni
Submitted on: 15 Jan 2020
Last revised: 07 Sep 2020
Publication: B. M. Sala et al., Conformational Stability and Dynamics in Crystals Recapitulate Protein Behavior in Solution, Biophysical Journal 119, 978–988 (2020)

PLUMED input files

File Compatible with
sala20_b2m/run/plumed.dat tested on v2.6 tested on master

Last tested: 23 Sep 2020, 15:26:10

Project description and instructions
this is a metadynamic metainference calculation using chemical shifts to infere the intramolecular dynamics of b2m. Simulations are performed with gromacs 2018 or newer

Submission history
[v1] 15 Jan 2020: original submission
[v2] 07 Sep 2020: updated doi

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plumeDnest:20.001