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Computational study of beta-cyclodextrin-water system

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Patachia S., Croitoru C

Editorial: WSEAS, Proceedings of the 10th WSEAS International Conference on MATHEMATICAL and COMPUTATIONAL METHODS in SCIENCE and ENGINEERING (MACMESE'08), ISBN: 978-960-474-025-3; ISSN 1790-2769, p.477-480, 2008.


Beta-cyclodextrin is a cyclic oligosaccharide with large applications in medicine, pharmacy and food industry, due to its unique architecture which enables the formation of supramolecular aggregates with small molecular compounds. In this work, some aspects regarding the behavior of beta-cyclodextrin molecules in water at different concentrations have been simulated with specialized software and correlated with existent experimental data, in order to understand better the complexity of the BCD-water system and to define future applications.

Cuvinte cheie: : beta-cyclodextrin, interactions, molecular dynamics, energy minimization, force field, MM2