ISSN:
0887-3585
Keywords:
ligand binding
;
ab initio quantum mechanics
;
semiempirical quantum mechanics
;
solvation
;
sugars
;
binding energies
;
Chemistry
;
Biochemistry and Biotechnology
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Medicine
Notes:
Binding energies ofL-arabinose, D-fucose, and D-galactose to L-arabinose-binding protein was investigated theoretically. The calculated binding energies were composed of three contributions: (1) direct ligand-active site interaction energies calculated using static ab initio model 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. © 1994 Wiley-Liss, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/prot.340200409
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