- Title
- The evaluation and validation of copper (II) force field parameters of the Auxiliary Activity family 9 enzymes:
- Creator
- Moses, Vuyani, Tastan Bishop, Özlem, Lobb, Kevin A
- Date
- 2017
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/148206
- Identifier
- vital:38719
- Identifier
- DOI: 10.1016/j.cplett.2017.04.022
- Description
- The Auxiliary Activity family 9 (AA9) proteins are Cu2+ coordinating enzymes which are crucial for the early stages of cellulose degradation. In this study, the force field parameters for copper-containing bonds in the Type 1 AA9 protein active site were established and used in a molecular dynamics simulation on a solvated, neutralized system containing an AA9 protein, Cu2+ and a β-cellulose surface. The copper to cellulose interaction was evident during the dynamics, which could also be accelerated by the use of high Cu O van der Waals parameters. The interaction of AA9, Cu2+ and cellulose is described in detail.
- Format
- 7 pages, pdf
- Language
- English
- Relation
- Chemical Physics Letters, Moses, V., Bishop, Ö.T. and Lobb, K.A., 2017. The evaluation and validation of copper (II) force field parameters of the auxiliary activity family 9 enzymes. Chemical Physics Letters, 678, pp.91-97., Chemical Physics Letters volume 678 number 91 97 June 2017 0009-2614
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Elsevier Terms and conditions statement (https://www.elsevier.com/legal/elsevier-website-terms-and-conditions)
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Tastan Bishop, Ozlem (Prof)
RU Research Unit in Bioinformatics (RUBi)
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
RU Department of Biochemistry, Microbiology and Bioinformatics
SDG 03. Good Health and Well-Being
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