title: [Large scale quantum chemical calculation for drug discovery].
abstract: Due to the increase in computer power and the development of computational methods, it becomes possible to perform quantum mechanical calculations of very large molecules such as proteins that were previously exclusively treated with classical force field methods. We have developed the fragment molecular orbital (FMO) method aimed at biomolecular applications. One of the important applications of the method is in structure-based drug design because it provides accurate descriptions of various non-bonded interactions between a protein and its ligand. In this article, the FMO method will be described as well as its applications to the analysis of protein-ligand binding.
authors.affiliation: Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Japan. kkitaura@pharm.kyoto-u.ac.jp
authors.forename: Kazuo
authors.initials: K
authors.lastname: Kitaura
mesh_terms: D015195:Drug Design; D008024:Ligands; D056004:Molecular Dynamics Simulation; D046912:Multiprotein Complexes / Q000737:chemistry*; D011485:Protein Binding; D011487:Protein Conformation; D011789:Quantum Theory
chemical_list: D008024:Ligands; D046912:Multiprotein Complexes