Namba A M, León S, da Silva G V, Alemán C
Departamento de Quimica da Faculdade de Filosofia Ciência e Letras de Ribeirão Preto, Universidade de São Paulo, Brazil.
J Comput Aided Mol Des. 2001 Mar;15(3):235-45. doi: 10.1023/a:1008184809574.
A set of amphiphilic p-menthan-3,9-diols have been investigated by molecular dynamics simulations. These are four stereoisomers than can be specifically obtained from two terpenoids widely used in biorganic chemistry. For this purpose, the p-menthan-3,9-diols have been explicitly parametrized using both semiempirical and ab initio quantum mechanical calculations. The reliability of these parameters has been validated by predicting different molecular and thermodynamic properties. Molecular dynamics simulations in aqueous solution have been performed with the new parameters. The results provide useful insights about the conformational properties of this family of compounds and the formation of intra- and intermolecular hydrogen bonds.
通过分子动力学模拟研究了一组两亲性对薄荷烷 - 3,9 - 二醇。它们是四种立体异构体，可以从生物有机化学中广泛使用的两种萜类化合物中特异性获得。为此，使用半经验和从头算量子力学计算对薄荷烷 - 3,9 - 二醇进行了明确的参数化。通过预测不同的分子和热力学性质验证了这些参数的可靠性。使用新参数在水溶液中进行了分子动力学模拟。结果为该类化合物的构象性质以及分子内和分子间氢键的形成提供了有用的见解。
