Lybrand T P, McCammon J A, Wipff G
Proc Natl Acad Sci U S A. 1986 Feb;83(4):833-5. doi: 10.1073/pnas.83.4.833.
The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology.
通过计算机模拟技术计算了阴离子Cl-和Br-在水中与大环三环受体SC24结合的相对自由能。该结果以及阴离子水合相对自由能的一个附带结果与实验数据高度吻合。本文所描述的配体-受体相互作用的模拟方法在化学、生物化学和药理学中作为一种预测工具具有巨大潜力。
