Torsional anharmonicity in the conformational analysis of beta-D-galactose

Sturdy, Y.K., Skylaris, C.-K. and Clary, D.C. (2005) Torsional anharmonicity in the conformational analysis of beta-D-galactose. The Journal of Physical Chemistry B, 110 (8), 3485-3492. (doi:10.1021/jp053225a).

Record type: Article

Abstract

Schemes to include a treatment of torsional anharmonicity in the conformational analysis of biological molecules are introduced. The approaches combine ab initio electronic energies and harmonic frequencies with anharmonic torsional partition functions calculated using the torsional path integral Monte Carlo method on affordable potential energy surfaces. The schemes are applied to the conformational study of the monosaccharide -D-galactose in the gas phase. The global minimum structure is almost exclusively populated at 100 K, but a large number of conformers are present at ambient and higher temperatures. Both quantum mechanical and anharmonic effects in the torsional modes have little effect on the populations at all temperatures considered, and it is, therefore, expected that standard harmonic treatments are satisfactory for the conformational study of monosaccharides.

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Submitted date: 15 June 2005

Published date: 17 September 2005

Keywords: spectroscopy, exchange, reaction-path dynamics, ab-initio, organic-molecules, energies, glycine, monte-carlo method, force-field, simulation

Organisations: Chemistry

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