title: Molecular dynamics simulation of despentapeptide insulin in a crystalline environment.
abstract: Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd2+, eight Na+ and four Cl-. The molecular dynamics results were compared with the available X-ray structure in terms of atomic positions, backbone dihedral angles, hydrogen bonds and positional fluctuations. Good agreement was found between the molecular dynamics results and the X-ray data. The largest root-mean-square fluctuations were observed at the N-terminal part of the B chain. This fits with the experimental observation.
authors.affiliation: Department of Biology, University of Science and Technology of China, Anhui.
authors.forename: Y Y
authors.initials: YY
authors.lastname: Shi
authors.forename: R H
authors.initials: RH
authors.lastname: Yun
authors.forename: W F
authors.initials: WF
authors.lastname: van Gunsteren
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D003460:Crystallization; D006860:Hydrogen Bonding; D007328:Insulin / Q000031:analogs & derivatives*; D008954:Models, Biological; D008958:Models, Molecular; D008969:Molecular Sequence Data
chemical_list: D007328:Insulin; C007285:insulin, despentapeptide(B26-B30)-