Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models.

Zhang H, Yin C, Jiang Y, van der Spoel D

J Chem Inf Model 58 (5) 1037-1052 [2018-05-29; online 2018-04-18]

Thermodynamic and kinetic properties are of critical importance for the applicability of computational models to biomolecules such as proteins. Here we present an extensive evaluation of the Amber ff99SB-ILDN force field for modeling of hydration and diffusion of amino acids with three-site (SPC, SPC/E, SPC/E

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PubMed 29648448

DOI 10.1021/acs.jcim.8b00026

Crossref 10.1021/acs.jcim.8b00026