Optimization of electrostatic binding free energy

被引：63
|
作者：
Lee, LP
Tidor, B
机构：
[1] MIT,DEPT CHEM,CAMBRIDGE,MA 02139
[2] MIT,DEPT PHYS,CAMBRIDGE,MA 02139
来源：
JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 21期
关键词：
D O I：
10.1063/1.473929
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An analytic result is derived that defines the charge distribution of the tightest-binding ligand given a receptor charge distribution and spherical geometries. Using the framework of continuum electrostatics, the optimal distribution is expressed as a set of multipoles determined by minimizing the electrostatic free energy of binding. Results for two simple receptor systems are presented to illustrate applications of the theory. (C) 1997 American Institute of Physics.
引用
收藏
页码：8681 / 8690
页数：10
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