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Updated: Aug 14, 2026

Investigating Receptor-ligand Systems of the Cellulosome with AFM-based Single-molecule Force Spectroscopy
Published on: December 20, 2013
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a
Tadashi Nemoto1, Dmitri G Fedorov, Masami Uebayasi
1National Institute of Advanced Industrial Science and Technology, AIST Central 2, 1-1-1 Umezono, Tsukuba 305-8568, Japan.
Abstract:
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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