- Title
- The evaluation and validation of copper (II) force field parameters of the Auxiliary Activity family 9 enzymes:
- Creator
- Moses, Vuyani
- Creator
- Tastan Bishop, Özlem
- Creator
- Lobb, Kevin A
- Date Issued
- 2017
- 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
- Format
- Language
- English
- Relation
- Chemical Physics Letters
- Relation
- 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.
- Relation
- 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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