Ab Initio Based conformational study of the crystalline α‐chitin |
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Authors: | Michal Petrov Liverios Lymperakis Martin Friák Jörg Neugebauer |
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Affiliation: | Max‐Planck‐Institut für Eisenforschung GmbH, Max‐Planck‐Str. 1, 40237 Düsseldorf, Germany |
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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. © 2012 Wiley Periodicals, Inc. |
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Keywords: | α ‐chitin conformational analysis DFT hydrogen bond network |
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