Articles with "united atom" as a keyword



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Predicting hydrophobic solvation by molecular simulation: 1. Testing united‐atom alkane models

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Published in 2017 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.24690

Abstract: We present a systematic test of the performance of three popular united‐atom force fields—OPLS‐UA, GROMOS and TraPPE—at predicting hydrophobic solvation, more precisely at describing the solvation of alkanes in alkanes. Gibbs free energies of solvation… read more here.

Keywords: predicting hydrophobic; united atom; solvation; hydrophobic solvation ... See more keywords