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  4. Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States
 
research article

Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States

Palazzesi, Ferruccio
•
Prakash, Meher K.
•
Bonomi, Massimiliano
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2015
Journal of Chemical Theory and Computation

Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in modeling disordered peptides by combining enhanced-sampling MD simulations with NMR data. These force-fields generate significantly different conformational ensembles, and AMBER03w [Best and Mittal J. Phys. Chem. B 2010, 114, 14916-14923] provides the best agreement with experiments, which is further improved by adding the ILDN corrections [Lindorff-Larsen et al. Proteins 2010, 78, 1950-1958].

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Type
research article
DOI
10.1021/ct500718s
Web of Science ID

WOS:000348085400002

Author(s)
Palazzesi, Ferruccio
Prakash, Meher K.
Bonomi, Massimiliano
Barducci, Alessandro  
Date Issued

2015

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

11

Issue

1

Start page

2

End page

7

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LBS  
Available on Infoscience
May 29, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/114513
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