Title

Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, I. Tuñón, V. Moliner (Eds.). The Royal Society of Chemistry Publishing, UK (2017)

Author ORCID Identifier

https://orcid.org/0000-0002-2956-9781 : James W. Gauld

Document Type

Article

Publication Date

12-2017

Publication Title

Computational and Theoretical Chemistry

Volume

1122

First Page

67

Last Page

68

DOI

10.1016/j.comptc.2017.06.012

Abstract

Highlights:

Illustrative examples of QM/MM methods applied to thestudy of enzymatic mechanisms

Computational modelling of factors underlying the catalyticpower of enzymes

Multi-scale computational investigations on biocatalyticsystems

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