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Extensive tests and evaluation of the CHARMM36IDPSFF force field for intrinsically disordered proteins and folded proteins

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2019 United States, China (People's Republic of), China (People's Republic of) English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 21, pages 21,918-21,931 (issn: 1463-9076, eissn: 1463-9084,

Authors: Hao Liu; Dong Song; Yangpeng Zhang; Sheng Yang; Ray Luo; Hai-Feng Chen;

doi: 10.1039/c9cp03434j

pmid: 31552948

pmc: PMC7198049

Extensive tests and evaluation of the CHARMM36IDPSFF force field for intrinsically disordered proteins and folded proteins

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Abstract

C36IDPSFF force field performs well in both disordered proteins and folded proteins, and achieves similar accuracy to a99SB-disp in relatively short-time simulations.

Countries

United States, China (People's Republic of), China (People's Republic of)

Related Organizations

University of California System
United States
Touro University California
United States
Shanghai Jiao Tong University
China (People's Republic of)
University of California, Irvine
United States
Shanghai Center For Bioinformation Technology
China (People's Republic of)

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Keywords

Protein Folding, Chemical Physics, Protein Conformation, Protein Stability, 1.1 Normal biological development and functioning, Models, Theoretical, Molecular Dynamics Simulation, 530, Physical sciences, Intrinsically Disordered Proteins, Physical Phenomena, Structure-Activity Relationship, Engineering, Theoretical, Chemical sciences, Models, Chemical Sciences, Physical Sciences, Generic health relevance, Peptides

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