Utility of the Hard/Soft Acid-Base Principle via the Fukui Function in Biological Systems

作者：Faver John; Merz Kenneth M Jr^*

来源：Journal of Chemical Theory and Computation, 2010, 6(2): 548-559.

DOI：10.1021/ct9005085

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.

• 出版日期2010-2