title: Systematic probing of an atomic charge set of sialic acid disaccharides for the rational molecular modeling of avian influenza virus based on molecular dynamics simulations.
abstract: A systematic searching approach for an atomic charge set through molecular dynamics simulations is introduced to calculate a reasonable sialic acid carbohydrate conformation with respect to the experimentally observed structures. The present molecular dynamics simulation study demonstrated that B3LYP/6-31G is the most suitable basis set for the sialic acid disaccharides, attaining good agreement with experimental data.
authors.affiliation: Biochip Research Center, Hoseo University, Asan, Republic of Korea.
authors.forename: Youngjin
authors.initials: Y
authors.lastname: Choi
authors.forename: Hyunmyung
authors.initials: H
authors.lastname: Kim
authors.forename: Kum Won
authors.initials: KW
authors.lastname: Cho
authors.forename: Seung R
authors.initials: SR
authors.lastname: Paik
authors.forename: Hyun-Won
authors.initials: HW
authors.lastname: Kim
authors.forename: Karpjoo
authors.initials: K
authors.lastname: Jeong
authors.forename: Seunho
authors.initials: S
authors.lastname: Jung
mesh_terms: D000818:Animals; D001717:Birds; D002236:Carbohydrate Conformation; D003198:Computer Simulation; D004187:Disaccharides / Q000737:chemistry*; D009980:Influenza A virus / Q000737:chemistry*; D005585:Influenza in Birds / Q000821:virology*; D008958:Models, Molecular; D019158:N-Acetylneuraminic Acid / Q000737:chemistry*
chemical_list: D004187:Disaccharides; D019158:N-Acetylneuraminic Acid