title: Theoretical study of the prion protein based on the fragment molecular orbital method.
abstract: We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP) and GN8, which is a potential curative agent for prion diseases. This study has the following novel aspects: we introduced the counterpoise method into the FMO scheme to eliminate the basis set superposition error and examined the influence of geometrical fluctuation on the interaction energies, thereby enabling rigorous analysis of the molecular interaction between PrP and GN8. This analysis could provide information on key amino acid residues of PrP as well as key units of GN8 involved in the molecular interaction between the two molecules. The present FMO calculations were performed using an original program developed in our laboratory, called "Parallelized ab initio calculation system based on FMO (PAICS)".
authors.affiliation: Division of Prion Research, Center for Emerging Infectious Diseases, Gifu University, 1-1 Yanagido, Gifu 501-1194, Japan.
authors.forename: Takeshi
authors.initials: T
authors.lastname: Ishikawa
authors.forename: Takakazu
authors.initials: T
authors.lastname: Ishikura
authors.forename: Kazuo
authors.initials: K
authors.lastname: Kuwata
mesh_terms: D000081:Acetamides / Q000737:chemistry / Q000494:pharmacology*; D000818:Animals; D051379:Mice; D008958:Models, Molecular; D010446:Peptide Fragments / Q000737:chemistry / Q000378:metabolism*; D017096:Prion Diseases / Q000188:drug therapy; D011328:Prions / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation; D011759:Pyrrolidines / Q000737:chemistry / Q000494:pharmacology*; D011789:Quantum Theory; D012984:Software
chemical_list: C547295:2-pyrrolidin-1-yl-N-(4-(4-(2-pyrrolidin-1-yl-acetylamino)benzyl)phenyl)acetamide; D000081:Acetamides; D010446:Peptide Fragments; D011328:Prions; D011759:Pyrrolidines; C100569:prion protein (121-231)