title: Temperature dependence of distributions of conformations of a small peptide.
abstract: Multicanonical Monte Carlo simulations of the pentapeptide Met-enkephalin were used to study its low-energy conformations in detail. The resulting conformations are classified into six categories of similar structures based on the pattern of intrachain hydrogen bonds. Several thermodynamic quantities such as the distributions of hydrogen bonds and those of backbone dihedral angles were obtained as a function of temperature. From these results, it was concluded that at least four of the six categories are well-defined local minimum energy states. These four categories are in agreement with our prior results based on root-mean-square interatomic distances.
authors.affiliation: Department of Functional Molecular Science, Graduate University for Advanced Studies, Okazaki, Aichi, Japan. ayori@ims.ac.jp
authors.forename: A
authors.initials: A
authors.lastname: Mitsutake
authors.forename: U H
authors.initials: UH
authors.lastname: Hansmann
authors.forename: Y
authors.initials: Y
authors.lastname: Okamoto
mesh_terms: D000465:Algorithms; D004744:Enkephalin, Methionine / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009010:Monte Carlo Method; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D013696:Temperature; D013816:Thermodynamics
chemical_list: D010455:Peptides; D004744:Enkephalin, Methionine