Lu, Y. et al. (2023) Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical Chemistry Chemical Physics, 25(33), pp. 21816-21835. (doi: 10.1039/D3CP00648D) (PMID:37097706)
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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: | Articles |
|---|---|
| Additional Information: | TWK, CY, HMS, PS, CRAC and AAS acknowledge funding for the biomolecular and solid state embedding developments described in this review from EPSRC grant EP/R001847/1. SMW, CRAC and TWK acknowledge funding for the periodic QM/MM developments from EPSRC grant EP/P022235/1. Additional support for solid state embedding developments was provided by CoSeC, the Computational Science Centre for Research Communities, in collaboration with the Materials Chemistry Consortium, one of the UK’s High End Computing consortia, and the UK’s Collaborative Computational Project 5 (CCP5), which are funded by EPSRC grants EP/R029431/1 and EP/M022617/1. AJL acknowledges funding by the UKRI Future Leaders Fellowship program (MR/T018372/1). |
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Senn, Dr Hans |
| Authors: | Lu, Y., Sen, K., Yong, C., Gunn, D. S. D., Purton, J. A., Guan, J., Desmoutier, A., Abdul Nasir, J., Zhang, X., Zhu, L., Hou, Q., Jackson-Masters, J., Watts, S., Hanson, R., Thomas, H. N., Jayawardena, O., Logsdail, A. J., Woodley, S. M., Senn, H. M., Sherwood, P., Catlow, C. R. A., Sokol, A. A., and Keal, T. W. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Physical Chemistry Chemical Physics |
| Publisher: | Royal Society of Chemistry |
| ISSN: | 1463-9076 |
| ISSN (Online): | 1463-9084 |
| Published Online: | 20 April 2023 |
| Copyright Holders: | Copyright © 2023 Owner Societies |
| First Published: | First published in Physical Chemistry Chemical Physics 25(33):21816-21835 |
| Publisher Policy: | Reproduced under a Creative Commons license |
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