Computer simulation of conformational movement based on interconversion phenomena |
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Affiliation: | a Department of Organic Chemistry, Faculty of Science, Masaryk University 611 37 Brno Czech Republic |
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Abstract: | A computer method has been developed which is an alternative to molecular dynamics in the sense that it pictures conformational motion. It simulates propagation in conformational movement based on conformational interconversion phenomena. The method starts with the knowledge of the topology of the conformational potential energy hyper-surface, which is described by the minima and the transition states. The topology is obtained by the recently described software . The simulation of conformational motion is based on the Boltzmann statistics of movement between the minima and the transition states at a given temperature. The method is illustrated for methyl--glucopyranoside and --galNAc(1-3)[--Fuc(1-2)]Gal-O-Me molecules. Conformational transitions of hydroxyl groups as well as glycosidic linkages are discussed. |
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Keywords: | Carbohydrates Conformational behavior Conformational interconversions Energy surface Molecular mechanics Molecular modeling |
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