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An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA
Author(s) -
Hobza P.,
Havlas Z.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360312
Subject(s) - biomolecule , parametrization (atmospheric modeling) , chemical physics , london dispersion force , molecule , chemistry , dispersion (optics) , binding energy , electrostatics , interaction energy , potential energy , gas phase , computational chemistry , physics , atomic physics , van der waals force , quantum mechanics , biochemistry , radiative transfer , organic chemistry
An empirical potential is introduced that is suitable for calculation of the interaction enegies of biomolecules with thousands of atoms. The potential consists of electrostatic, repulsion, and dispersion energy terms. The approach used for parametrization of the potential is entirely different from that used with other existing potentials. Namely, all the terms were parametrized independently to retain their physical significance. The sum of the electrostatic and repulsion terms mimic the SCF interaction energy calculated using Huzinaga's minimal basis set MINI ‐1. The dispersion energy is very important and is usually predominant for the interactions of large (polar) molecules in the gas phase as well as in the liquid phase.