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research article
Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States
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].
Type
research article
Web of Science ID
WOS:000348085400002
Authors
Publication date
2015
Publisher
Published in
Volume
11
Issue
1
Start page
2
End page
7
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
May 29, 2015
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