INVESTIGATIONS INTO THE STEREOCHEMISTRY OF CYCLOPHANE STEROID COMPLEXES VIA MONTE-CARLO SIMULATIONS

被引：7

作者：

CARLSON, HA ^{[1
]}

JORGENSEN, WL ^{[1
]}

机构：

[1] YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06511

来源：

TETRAHEDRON | 1995年 / 51卷 / 02期

关键词：

D O I：

10.1016/0040-4020(94)00908-D

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Monte Carlo simulations have been used to determine the Delta Delta G(b) for steroid-cyclophane complexes in four different conformations, Statistical perturbation theory provided changes of free energy in good agreement with experimental data. Hydrogen bonding and energy component analyses yielded insights into the interaction of the steroid with the cyclophane and with the mired water/methanol solvent; this information should prove useful to steroid host design.

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页码：449 / 472

页数：24

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