- Title
- The determination of CHARMM force field parameters for the Mg2+ containing HIV-1 integrase:
- Creator
- Musyoka, Thommas M, Tastan Bishop, Özlem, Lobb, Kevin A, Moses, Vuyani
- Date
- 2018
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/148139
- Identifier
- vital:38713
- Identifier
- DOI: 10.1016/j.cplett.2018.09.019
- Description
- The HIV integrase enzyme is a validated drug target. However, its potential has remained largely unexploited until recently due to lack of structural and mechanistic information. Its catalytic core domain (CCD) is crucial for the viral-human DNA integration making integrase an ideal target for inhibitor design. However, in order to do so, force field parameters for the integrase magnesium ion need to be established. Quantum mechanical calculations were used to derive force field parameters which were validated through molecular dynamics studies. Our results show that the parameters determined accurately maintain the integrity of the metal pocket of the integrase CCD.
- Format
- 8 pages, pdf
- Language
- English
- Relation
- Chemical Physics Letters, Musyoka, T., Bishop, Ö.T., Lobb, K. and Moses, V., 2018. The determination of CHARMM force field parameters for the Mg2+ containing HIV-1 integrase. Chemical Physics Letters, 711, pp.1-7., Chemical Physics Letters volume 711 number 1 7 November 2018 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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