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Force Field Evaluation for Biomolecular Simulation: Free Enthalpies of Solvation of Polar and Apolar Compounds in Various Solvents
Author(s) -
Geerke Daan P.,
van Gunsteren Wilfred F.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500510
Subject(s) - solvation , chemistry , force field (fiction) , acetonitrile , acetone , molecular dynamics , implicit solvation , polar , methanol , computational chemistry , cyclohexane , solvation shell , enthalpy , thermodynamics , solvent , organic chemistry , physics , artificial intelligence , computer science , astronomy
Recently, the GROMOS biomolecular force field parameter set 53A6—which has been parametrized to reproduce experimentally determined free enthalpies of hydration and solvation in cyclohexane of amino acid side‐chain analogs—was presented. To investigate the transferability of the new parameter set, we calculated free enthalpies of solvation of a range of polar and apolar compounds in different solvents (methanol, dimethyl sulfoxide (DMSO), acetonitrile, and acetone) from molecular dynamics simulations using the GROMOS 53A6 force field. For methanol and DMSO, parameters were used that are available in the 53A6 parameter set. For acetonitrile, a recently developed model was taken and for acetone, two models available in literature were used. We found that trends in and values for the solvation free enthalpies are in satisfactory agreement with experiment, except for the solvation in acetone for which deviations from experiment can be explained in terms of the properties of the models used.