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Parametrization of the GMIPp for the study of stacking interactions
Author(s) -
Hernández Begoña,
Luque F. Javier,
Orozco Modesto
Publication year - 1999
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/(sici)1096-987x(19990715)20:9<937::aid-jcc5>3.0.co;2-w
Subject(s) - stacking , parametrization (atmospheric modeling) , van der waals force , quantum , chemistry , quantum chemistry , computational chemistry , molecule , polarization (electrochemistry) , london dispersion force , quantum mechanics , chemical physics , physics , organic chemistry , radiative transfer , supramolecular chemistry
Abstract A parametrization of the Generalized Molecular Interaction Potential with polarization (GMIPp) for the study of aromatic stacking is presented. Parametrization is limited to the van der Waals parameters defining the dispersion–repulsion interactions between the quantum and classical molecules, while electrostatic and polarization contributions are computed at the quantum mechanical level using a perturbational approach. The new parametrized GMIPp has been used to study different stacking interactions between nucleic acid bases. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 937–946, 1999