The Utility of the HSAB Principle via the Fukui Function in Biological Systems.
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.
Faver
John
J
University of Florida Department of Chemistry Quantum Theory Project 2328 New Physics Building PO Box 118435 University of Florida Gainesville, FL 32611-8435.
Merz
Kenneth M
KM