TY - JOUR

T1 - Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution

AU - Tuñón, Iñaki

AU - Ruiz-López, Manuel F.

AU - Rinaldi, Daniel

AU - Bertrán, Juan

PY - 1996/1/30

Y1 - 1996/1/30

N2 - A parameterized self-consistent reaction field model allowing computation of the total free energy of hydration of organic molecules at the ab initio level is presented. The approach uses electrostatic plus polarization energies calculated with the help of a continuum model. The remaining solvation free energy terms are obtained by a simple formula based on atomic parameters and atomic accessible surface areas (ASAs), which are determined with the ASA analytical algorithm. Analytical derivatives of the atomic surfaces areas have been implemented. The atomic parameters have been obtained by a linear regression fit of the calculated and experimental free energies of solution in water for a set of 35 molecules, leading to a standard deviation of 0.75 kcal/mol. Effects of nonelectrostatic terms on solute geometries, association energies, and activation barriers are illustrated. © 1996 by John Wiley & Sons, Inc.

AB - A parameterized self-consistent reaction field model allowing computation of the total free energy of hydration of organic molecules at the ab initio level is presented. The approach uses electrostatic plus polarization energies calculated with the help of a continuum model. The remaining solvation free energy terms are obtained by a simple formula based on atomic parameters and atomic accessible surface areas (ASAs), which are determined with the ASA analytical algorithm. Analytical derivatives of the atomic surfaces areas have been implemented. The atomic parameters have been obtained by a linear regression fit of the calculated and experimental free energies of solution in water for a set of 35 molecules, leading to a standard deviation of 0.75 kcal/mol. Effects of nonelectrostatic terms on solute geometries, association energies, and activation barriers are illustrated. © 1996 by John Wiley & Sons, Inc.

U2 - 10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W

DO - 10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W

M3 - Article

VL - 17

SP - 148

EP - 155

IS - 2

ER -