Hydrogen bonds and twist in cellulose microfibrils
Autor: | Sridhar Kumar Kannam, Michael J. Gidley, Matthew T. Downton, Antony Bacic, Monika S. Doblin, Daniel P. Oehme |
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Rok vydání: | 2017 |
Předmět: |
Materials science
Polymers and Plastics Right handed Hydrogen bond Organic Chemistry 02 engineering and technology Dihedral angle 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Molecular dynamics chemistry Chemical physics Polymer chemistry Materials Chemistry Microfibril Cellulose Twist 0210 nano-technology |
Zdroj: | Carbohydrate polymers. 175 |
ISSN: | 1879-1344 |
Popis: | There is increasing experimental and computational evidence that cellulose microfibrils can exist in a stable twisted form. In this study, atomistic molecular dynamics (MD) simulations are performed to investigate the importance of intrachain hydrogen bonds on the twist in cellulose microfibrils. We systematically enforce or block the formation of these intrachain hydrogen bonds by either constraining dihedral angles or manipulating charges. For the majority of simulations a consistent right handed twist is observed. The exceptions are two sets of simulations that block the O2-O6' intrachain hydrogen bond, where no consistent twist is observed in multiple independent simulations suggesting that the O2-O6' hydrogen bond can drive twist. However, in a further simulation where exocyclic group rotation is also blocked, right-handed twist still develops suggesting that intrachain hydrogen bonds are not necessary to drive twist in cellulose microfibrils. |
Databáze: | OpenAIRE |
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