DEVELOPMENT OF QUANTITATIVE METHODS FOR STUDYING ELECTROSTATIC COMPLEMENTARITY IN MOLECULAR RECOGNITION AND DRUG DESIGN

被引：0
|
作者：
DEAN, PM
CHAU, PL
BARAKAT, MT
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 88卷
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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：
Statistical methods are provided for studying electrostatic complementarity between a macromolecular site and its ligand. The methods are tested on the protein ribonuclease T1 and the ligand 2'-guanosine monophosphate. Adjacent charges on the contact atoms between the site and the ligand do not show complementarity although strong complementarity is found between their electrostatic potential surfaces. The build-up of electrostatic complementarity, atom by atom, is traced. Complementarity appears to be a property of the whole and not simply related to constituent parts.
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页码：75 / 89
页数：15
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