Molecular recognition by 脽-cyclodextrin derivatives: molecular dynamics, free-energy perturbation and molecular mechanics/ Poisson-Boltzmann surface area goals and problems
| 详细信息 | 推荐本文 | |
- 作者：Ivan Be脿 ; Carlos Jaime and Peter Kollman
- 关键词：Key words ; Cyclodextrin inclusion complexes – ; Molecular dynamics simulations – ; Free ; energy perturbation analysis – ; Molecular recognition
- 刊名：Theoretical Chemistry Accounts ; Theory ; Computation ; and Modeling (Theoretica Chimica Acta)
- 出版时间：November 2002
- 出版年：2002
- 期刊代码：108_1432-881X
- 类别：ph
- 卷：108
- 期：5
- 页码：286-292
- 数据来源：sp
摘要
The complexation of p-tert-butylphenyl p-tert-butylbenzoate and N-(p-tert-butylphenyl)-p-tert-butylbenzamide with a β-cyclodextrin derivative formed by two cyclodextrin units linked by a disulfide bridge on one of the C6 atoms has been studied by computational methods. The better amide solubility and the better internal interactions of the ester complex explain the experimentally observed better association constant for the ester. The free-energy perturbation methodology and molecular mechanics/Poisson–Boltzmann surface area analysis have been used to explain the problem and to compare the results.