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The Utility of the HSAB Principle via the Fukui Function in Biological Systems.

ABSTRACT: The hard/soft acid-base 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 based on 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.

SUBMITTER: Faver J

PROVIDER: S-EPMC2848499 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

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The Utility of the HSAB Principle via the Fukui Function in Biological Systems.

Faver John J Merz Kenneth M KM

Journal of chemical theory and computation 20100201 2

The hard/soft acid-base 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 based on the loc ...[more]

PMID: 20369029

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