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An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions.

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An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ramraj, Anitha Raju, Rajesh K. Wang, Qiantao Hillier, Ian H. Bryce, Richard A. Vincent, Mark A.
Description	Country affiliation: United kingdom Author Affiliation: Ramraj A ( School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, UK.)
Abstract	The structures and interaction energies of 21 binary complexes of fucose and glucose with toluene, 3-methylindole or p-hydroxytoluene, evaluated at the DFT-D level, are used to judge the accuracy of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling carbohydrate-arene interactions. The accuracy of the DFT-D method is substantiated by comparison with high level CCSD(T) calculations on a small number of representative complexes. It is found that a correct description of the intermolecular dispersive interactions is essential. Both the PM3-D* method and the GYLCAM06 force field yield interaction energies within 1 kcal molâ »¹ of the DFT-D values, whilst those from the MM3 force field are in error by more than 2 kcal molâ »¹.
File Format	HTM / HTML
ISSN	10933263
Issue Number	3
Volume Number	29
e-ISSN	18734243
Journal	Journal of Molecular Graphics and Modelling
Language	English
Publisher	Elsevier
Publisher Date	2010-11-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Carbohydrates Chemistry Computer Simulation Hydrocarbons, Aromatic Models, Molecular Fucose Glucose Indoles Toluene Evaluation Studies Journal Article
Content Type	Text
Resource Type	Article
Subject	Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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