Ab Initio Based conformational study of the crystalline α-chitin

Biopolymers

Volumn 99, Issue 1, 2013, Pages 22-34

  Petrov, Michal ^a   Lymperakis, Liverios ^a   Friák, Martin ^a   Neugebauer, Jörg ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

chitin; conformational analysis; DFT; hydrogen bond network

Indexed keywords

AB INITIO; CONFORMATIONAL ANALYSIS; CONFORMATIONAL STUDY; CRYSTAL CONFORMATION; DFT; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM STRUCTURES; HYDROGEN BOND NETWORKS; HYDROGEN BOND PATTERNS; LOCAL ENERGY MINIMA; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL MODELS; TIGHT BINDING;

COMPUTER SIMULATION; CONFORMATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MODEL STRUCTURES; MOLECULAR DYNAMICS;

CHITIN;

ALPHA CHITIN; BIOPOLYMER; POLYSACCHARIDE; UNCLASSIFIED DRUG; CHITIN;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; MOLECULAR DYNAMICS; SIMULATION; CHEMISTRY;

CHITIN; HYDROGEN BONDING; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION;

EID: 84867851440     PISSN: 00063525     EISSN: 10970282     Source Type: Journal    
DOI: 10.1002/bip.22131     Document Type: Article

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