Free Energy Calculations for Cyclodextrin Inclusion Complexes
Free Energy Calculations for Cyclodextrin Inclusion Complexes
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DOI：
10.1002/chin.201130268
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发表时间：
2011-02
期刊：
影响因子：
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通讯作者：
W. Cai;Teng Wang;Y. Liu;Peng Liu;C. Chipot;X. Shao
中科院分区：
文献类型：
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作者：
W. Cai;Teng Wang;Y. Liu;Peng Liu;C. Chipot;X. Shao
近年来，各种计算方法被用于研究环糊精（CD）基体系。在这些方法中，自由能计算占据了突出的地位，因为它们提供了CD配合物形成和稳定性的关键热力学量，以及通常无法通过实验获得的原子级细节。这篇综述总结了一些自由能方法，以及后者最近如何应用于估计CD包合物的结合自由能，作为定量途径，以改善对络合过程的理解。
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.