Issue 33, 2023

Multiscale QM/MM modelling of catalytic systems with ChemShell


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.

Graphical abstract: Multiscale QM/MM modelling of catalytic systems with ChemShell

Article information

Article type
09 Feb 2023
04 Apr 2023
First published
20 Apr 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 21816-21835

Multiscale QM/MM modelling of catalytic systems with ChemShell

Y. Lu, K. Sen, C. Yong, D. S. D. Gunn, J. A. Purton, J. Guan, A. Desmoutier, J. Abdul Nasir, X. Zhang, L. Zhu, Q. Hou, J. Jackson-Masters, S. Watts, R. Hanson, H. N. Thomas, O. Jayawardena, A. J. Logsdail, S. M. Woodley, H. M. Senn, P. Sherwood, C. R. A. Catlow, A. A. Sokol and T. W. Keal, Phys. Chem. Chem. Phys., 2023, 25, 21816 DOI: 10.1039/D3CP00648D

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