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Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules

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Physical Chemistry Chemical Physics Vol - 9 Issue - 9

Physical Chemistry Chemical Physics Vol - 9 Issue - 8

Physical Chemistry Chemical Physics Vol - 9 Issue - 7

Physical Chemistry Chemical Physics Vol - 9 Issue - 6

Physical Chemistry Chemical Physics Vol - 9 Issue - 5

Physical Chemistry Chemical Physics Vol -8

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Physical Chemistry Chemical Physics Vol -4

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Physical Chemistry Chemical Physics Vol -0

Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules

Content Provider	Royal Society of Chemistry (RSC)
Author	Hillier, Ian H. McNamara, Jonathan P.
Copyright Year	2007
Abstract	Semi-empirical calculations including an empirical dispersive correction are used to calculate intermolecular interaction energies and structures for a large database containing 156 biologically relevant molecules (hydrogen-bonded DNA base pairs, interstrand base pairs, stacked base pairs and amino acid base pairs) for which MP2 and CCSD(T) complete basis set (CBS) limit estimates of the interaction energies are available. The dispersion corrected semi-empirical methods are parameterised against a small training set of 22 complexes having a range of biologically important non-covalent interactions. For the full molecule set (156 complexes), compared to the high-level ab initio database, the mean unsigned errors of the interaction energies at the corrected semi-empirical level are 1.1 (AM1-D) and 1.2 (PM3-D) kcal mol−1, being a significant improvement over existing AM1 and PM3 methods (8.6 and 8.2 kcal mol−1). Importantly, the new semi-empirical methods are capable of describing the diverse range of biological interactions, most notably stacking interactions, which are poorly described by both current AM1 and PM3 methods and by many DFT functionals. The new methods require no more computer time than existing semi-empirical methods and therefore represent an important advance in the study of important biological interactions.
Starting Page	2362
Ending Page	2370
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	19
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b701890h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Chemistry Austin Model 1 CBS Carboxylic acid DNA MPEG-1 Audio Layer II New Shepard London dispersion force Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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