title: Molecular dynamics simulation in vacuo and in solution of cyclolinopeptide A: a conformational study.
abstract: The conformation of cyclolinopeptide A [c-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val)], a naturally occurring peptide with remarkable cytoprotective activity, has been investigated by means of molecular dynamics simulations in various molecular environments. Structural and dynamical properties have been analyzed and compared with those experimentally determined. A detailed analysis of hydrogen bonds is reported.
authors.affiliation: IBM Corporation, Scientific Engineering Computations, Department 48B/MS428, Kingston, New York 12401.
authors.forename: M
authors.initials: M
authors.lastname: Saviano
authors.forename: M
authors.initials: M
authors.lastname: Aida
authors.forename: G
authors.initials: G
authors.lastname: Corongiu
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008969:Molecular Sequence Data; D010456:Peptides, Cyclic / Q000737:chemistry*; D011487:Protein Conformation; D012996:Solutions
chemical_list: D010456:Peptides, Cyclic; D012996:Solutions; C055018:cyclolinopeptide A