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Optimization of solute cavities and van der Waals parameters in ab initio MST‐SCRF calculations of neutral molecules
Author(s) -
Bachs M.,
Luque F. J.,
Orozco Modesto
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150408
Subject(s) - van der waals force , van der waals strain , ab initio , van der waals radius , molecule , london dispersion force , chemistry , van der waals surface , force field (fiction) , thermodynamics , computational chemistry , physics , organic chemistry , quantum mechanics
The cavity used to represent the solute/water interface in Miertus–Scrocco–Tomasi self‐consistent reaction field (MST‐SCRF) calculations of neutral molecules has been optimized by fitting to experimental data. The study is focused on the refinement of the van der Waals radii of polar and apolar hydrogens and of the van der Waals parameters used to compute the dispersion/repulsion contribution to the total free energy of hydration. When a scaling coefficient of 1.25 is used to build the solute cavity, comparison of 6‐31G*/MST results with experimental data demonstrates that the optimum van der Waals radii for hydrogens are around 1.2 Å (apolar) and 0.9 Å (polar). The optimization of the solute cavity and the refinement of the van der Waals parameters lead to root mean square deviations in the computed free energy of hydration of only 0.9 kcal/mol for the 23 molecules considered in this study. © 1994 by John Wiley & Sons, Inc.