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