期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 2, 页码 548-559出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct9005085
关键词
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资金
- NIH [GM044974]
The hard/soft acid-base (HSAB) principle has long been known to be an excellent predictor of chemical reactivity. The Fukui function, a reactivity descriptor from conceptual density functional theory, has been shown to be related to the local softness of a system. The usefulness of the Fukui function is explored and demonstrated herein for three common biological problems: ligand docking, active site detection, and protein folding. In each type of study, a scoring function is developed on the basis of the local HSAB principle using atomic Fukui indices. Even with necessary approximations for its use in large systems, the Fukui function remains a useful descriptor for predicting chemical reactivity and understanding chemical systems.
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