Ab Initio Based conformational study of the crystalline α‐chitin1. Issue 1 (23rd October 2012)

• Record Type: Journal Article
• Authors: Petrov, Michal; Lymperakis, Liverios; Friák, Martin; Neugebauer, Jörg
• Is Part Of: Biopolymers. Volume 99:Issue 1(2012)
• Page Start: 22
• Page End: 34
• Publication Date: 2012-10-23
• Subjects: Biopolymers -- Periodicals; Peptides -- Periodicals; Spectrum analysis -- Periodicals; 572.33
• DOI: 10.1002/bip.22131
• Languages: English
• ISSNs: 0006-3525

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>