QM and QM/MM methods compared: case studies on reaction mechanisms of metalloenzymes

Borowski, T., Quesne, Matthew and Szaleniec, M. 2015. QM and QM/MM methods compared: case studies on reaction mechanisms of metalloenzymes. Advances in Protein Chemistry and Structural Biology: Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, Advances in Protein Chemistry and Structural Biology, vol. 100. Amsterdam: Elsevier, pp. 187-224. (10.1016/bs.apcsb.2015.06.005)

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Abstract

The review focus is a comparison of QM and QM/MM modeling techniques applied to study of metalloenzymes. The chapter aim is to highlight many of the advantages and potential pitfalls of the exciting and revolutionary QM/MM techniques using both large QM/MM systems and QM-only modeling as references. The review is illustrated by case studies for isopenicillin N synthase, ethylbenzene dehydrogenase, cytochrome P450 enzyme, AlkB DNA repair enzyme as well as 4-hydroxyphenylpyruvate dioxygenase. We find many advantages in various QM/MM techniques, over the more traditional QM cluster approaches, while at the same time offering some advice about how to avoid potential complications arising from some of these approaches’ most notable drawbacks. We conclude that while there will always be an important role for QM cluster models, in computational studies, the revolutionary developments in QM/MM techniques open a bright and exciting future of new research.

Item Type:	Book Section
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Elsevier
ISBN:	9780128020036
Last Modified:	04 Jun 2017 08:58
URI:	https://orca.cardiff.ac.uk/id/eprint/88663

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