QUANTUM-MECHANICAL MODEL ASSEMBLY STUDY ON THE ENERGETICS OF BINDING OF ARABINOSE, FUCOSE, AND GALACTOSE TO L-ARABINOSE-BINDING PROTEIN

Binding energies of L-arabinose, D-fucose, and D-galactose to L-arabin ose-binding protein was investigated theoretically, The calculated bin ding energies were composed of three contributions: 1) direct ligand-a ctive site interaction energies calculated using static ab initio mode l assemblies; 2) solvation energies of the ligands; and 3) long-range electrostatic interaction energies between the ligands and the protein matrix, The calculated binding energies and the contributions of the energy components were used to analyze the experimental affinities of the ligands. (C) 1994 Wiley-Liss, Inc.