A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents
Abstract
An integrated procedure that computes in a consistent way both the intermolecular interaction energies and the solvation energies is reported. It interfaces the Sum of Interactions Between Fragments Ab initio computed molecular mechanics and the Langlei–Claverie continuum reaction field procedures. These two methodologies formulate the interaction energy as a sum of separate electrostatic, polarization, dispersion, and repulsion terms; the first...
Paper Details
Title
A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents
Published Date
Dec 1, 1995
Journal
Volume
36
Issue
6
Pages
765 - 780
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