title: Ab initio based conformational study of the crystalline α-chitin.
abstract: The equilibrium structure including the network of hydrogen bonds of an α-chitin crystal is determined combining density-functional theory (DFT), self-consistent DFT-based tight-binding (SCC-DFTB), and empirical forcefield molecular dynamics (MD) simulations. Based on the equilibrium geometry several possible crystal conformations (local energy minima) have been identified and related to hydrogen bond patterns. Our results provide new insight and allow to resolve the contradicting α-chitin structural models proposed by various experiments.
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany.
authors.forename: Michal
authors.initials: M
authors.lastname: Petrov
authors.forename: Liverios
authors.initials: L
authors.lastname: Lymperakis
authors.forename: Martin
authors.initials: M
authors.lastname: Friák
authors.forename: Jörg
authors.initials: J
authors.lastname: Neugebauer
mesh_terms: D002686:Chitin / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation
chemical_list: D002686:Chitin