| Title: | Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein |
| Author(s): | Nemoto T; Fedorov DG; Uebayasi M; Kanazawa K; Kitaura K; Komeiji Y; |
| Address: | "National Institute of Advanced Industrial Science and Technology, AIST Central 2, 1-1-1 Umezono, Tsukuba 305-8568, Japan" |
| DOI: | 10.1016/j.compbiolchem.2005.09.005 |
| ISSN/ISBN: | 1476-9271 (Print) 1476-9271 (Linking) |
| 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" |
| Keywords: | "Animals Bombyx Carrier Proteins/chemistry/*metabolism Insect Proteins/chemistry/*metabolism Ligands Models, Molecular Protein Binding;" |
| Notes: | "MedlineNemoto, Tadashi Fedorov, Dmitri G Uebayasi, Masami Kanazawa, Kenji Kitaura, Kazuo Komeiji, Yuto eng Research Support, Non-U.S. Gov't England 2005/11/18 Comput Biol Chem. 2005 Dec; 29(6):434-9. doi: 10.1016/j.compbiolchem.2005.09.005. Epub 2005 Nov 10" |
