Multiscale QM/MM modelling of catalytic systems with ChemShell †

Lu, You, Sen, Kakali, Yong, Chin, Gunn, David S. D., Purton, John A., Guan, Jingcheng, Desmoutier, Alec, Abdul Nasir, Jamal, Zhang, Xingfan, Zhu, Lei, Hou, Qing, Jackson-Masters, Joe, Watts, Sam, Hanson, Rowan, Thomas, Harry N., Jayawardena, Omal, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Woodley, Scott M., Senn, Hans M., Sherwood, Paul, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541, Sokol, Alexey A. and Keal, Thomas W. 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics 10.1039/d3cp00648d

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Abstract

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful computational tool for the investigation of all forms of catalysis, as they allow for an accurate description of reactions occurring at catalytic sites in the context of a complicated electrostatic environment. The scriptable computational chemistry environment ChemShell is a leading software package for QM/MM calculations, providing a flexible, high performance framework for modelling both biomolecular and materials catalysis. We present an overview of recent applications of ChemShell to problems in catalysis and review new functionality introduced into the redeveloped Python-based version of ChemShell to support catalytic modelling. These include a fully guided workflow for biomolecular QM/MM modelling, starting from an experimental structure, a periodic QM/MM embedding scheme to support modelling of metallic materials, and a comprehensive set of tutorials for biomolecular and materials modelling.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by/3.0/, Start Date: 2023-04-20
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date of First Compliant Deposit:	26 April 2023
Date of Acceptance:	4 April 2023
Last Modified:	30 May 2023 01:05
URI:	https://orca.cardiff.ac.uk/id/eprint/159055

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