As part of a special issue in PCCP on Computational Modelling as a Tool in Catalytic Science, we have contributed a Perspective on QM/MM modelling of catalytic systems using ChemShell.
This review includes a comprehensive survey of recent ChemShell QM/MM applications work, and presents an overview of the new functionality available in the latest release of the Python-based version of ChemShell to support catalytic modelling. These features include a new guided workflow for biomolecular QM/MM simulations and a periodic QM/MM scheme for metallic surface-adsorbate systems.
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, “Multiscale QM/MM modelling of catalytic systems with ChemShell”, Phys. Chem. Chem. Phys., 2023, 25, 21816-21835. DOI: 10.1039/D3CP00648D