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

Torsional anharmonicity in the conformational analysis of beta-D-galactose
Torsional anharmonicity in the conformational analysis of beta-D-galactose
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.
spectroscopy, exchange, reaction-path dynamics, ab-initio, organic-molecules, energies, glycine, monte-carlo method, force-field, simulation
1520-5207
3485-3492
Sturdy, Y.K.
ed5fd54a-5b50-44f6-929b-bb78787aa410
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Clary, D.C.
8df8059a-170d-41ba-b265-a0ddb841bfa9
Sturdy, Y.K.
ed5fd54a-5b50-44f6-929b-bb78787aa410
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Clary, D.C.
8df8059a-170d-41ba-b265-a0ddb841bfa9

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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More information

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

Identifiers

Local EPrints ID: 38514
URI: http://eprints.soton.ac.uk/id/eprint/38514
ISSN: 1520-5207
PURE UUID: ff679b39-39d0-46d7-8b62-6cab416e11cc
ORCID for C.-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 12 Jun 2006
Last modified: 03 Dec 2019 01:46

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