Molecular Dynamics of Pectin Extension
| Autor: | Tom McLeish, Igor M. Neelov, David B. Adolf |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
chemistry.chemical_classification
food.ingredient Polymers and Plastics Pectin Chemistry Organic Chemistry Cyclohexane conformation Thermodynamics Polymer engineering.material Condensed Matter Physics Ring (chemistry) Oligomer chemistry.chemical_compound Molecular dynamics food Monomer Materials Chemistry engineering Physical chemistry Biopolymer |
| Zdroj: | Macromolecular Symposia. 252:140-148 |
| ISSN: | 1521-3900 1022-1360 |
| DOI: | 10.1002/masy.200750614 |
| Popis: | A pectin comer under constant pulling speed and constant force was studied using the atomistic simulations. Molecular dynamics (MD) with the Amber99 and Amber-Glycamo4 forcefields were performed. The main result of the present Amber-based MD simulations is that the two plateaux of the experimental force-extension dependence for pectin can be explained by transitions between three conformational states of pectin monomer ring (first from a chair ( 4 C 1 ) to boat conformation and second from boat to an inverted chair ( 1 C 4 ) conformation). A multi-state dynamical model of single biopolymer extension under external force was elaborated and applied to extension of polymers with three-state monomers relevant to pectin. |
| Databáze: | OpenAIRE |
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