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].


Published in:
Journal Of Chemical Theory And Computation, 11, 1, 2-7
Year:
2015
Publisher:
Washington, Amer Chemical Soc
ISSN:
1549-9618
Laboratories:




 Record created 2015-05-29, last modified 2018-09-13


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