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Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein. (English) Zbl 1102.92025

Summary: Full quantum computation of the electronic state of proteins has recently become possible by the advent of the ab initio fragment molecular orbital (FMO) method. We applied this method to the analysis of the interaction between the Bombyx mori pheromone-binding protein and its ligand, bombykol. The protein-ligand interaction of this molecular complex was minutely analyzed by the FMO method, and the analysis revealed several important interactions between the ligand and amino acid residues.

MSC:

92C40 Biochemistry, molecular biology
92-08 Computational methods for problems pertaining to biology
92C05 Biophysics

Software:

PEACH; ABINIT-MP; GAMESS
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References:

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