Free Energy Calculations for Cyclodextrin Inclusion Complexes

Author(s): Wen Sheng Cai, Teng Wang, Ying Zhe Liu, Peng Liu, Christophe Chipot, Xue Guang Shao.

Journal Name:Current Organic Chemistry

Volume 15 , Issue 6 , 2011

Abstract:

In recent years, a variety of computational methods has been employed to investigate cyclodextrin (CD)-based systems. Among these methods, free-energy calculations occupy a prominent position, because they provide the key thermodynamic quantity that underlies the formation and the stability of CD complexes, together with the atomic-level detail often inaccessible to experiment. This review summarizes a number of free-energy methods and how the latter were applied recently to the estimation of association free energies of CD inclusion complexes as a quantitative route towards an improved understanding of complexation processes.

Keywords: Complexation, cyclodextrins, host-guest chemistry, free-energy calculations, molecular dynamics simulations

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Article Details

VOLUME: 15
ISSUE: 6
Year: 2011
Page: [839 - 847]
Pages: 9
DOI: 10.2174/138527211794518853
Price: $58

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