Trudell J R, Bertaccini E
Department of Anesthesia, Stanford School of Medicine, CA 94305-5117, USA.
Toxicol Lett. 1998 Nov 23;100-101:413-9. doi: 10.1016/s0378-4274(98)00215-x.
(1) Successful application of molecular mechanics and molecular dynamics calculations to the binding of halogenated anesthetics requires forcefields with correct parameters for halocarbons. (2) Unfortunately, our survey of six popular forcefields revealed that some of them provide a very poor representation of electrostatic interactions for the halogens. (3) This problem is due to poor or missing assignments of partial atomic charges to the halogen atoms. (4) We describe the forcefields most appropriate for use with halogenated anesthetics and suggest a general method for editing the assignment of partial atomic charges by performing an initial quantum mechanics calculation.
(1) 将分子力学和分子动力学计算成功应用于卤代麻醉剂的结合需要具有正确卤代烃参数的力场。(2) 不幸的是，我们对六种常用力场的研究表明，其中一些力场对卤素的静电相互作用的描述非常差。(3) 这个问题是由于对卤素原子的部分原子电荷分配不当或缺失所致。(4) 我们描述了最适合用于卤代麻醉剂的力场，并提出了一种通过进行初始量子力学计算来编辑部分原子电荷分配的通用方法。
