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Comput Biol Chem. 2005 Dec;29(6):434-9. Epub 2005 Nov 10.

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

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  • 1National Institute of Advanced Industrial Science and Technology, AIST Central 2, 1-1-1 Umezono, Tsukuba 305-8568, Japan.


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.

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