Lu, You;
Sen, Kakali;
Yong, Chin;
Gunn, David SD;
Purton, John A;
Guan, Jingcheng;
Desmoutier, Alec;
... Keal, Thomas W; + view all
(2023)
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Physical Chemistry Chemical Physics
10.1039/d3cp00648d.
(In press).
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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.
| Type: | Article |
|---|---|
| Title: | Multiscale QM/MM modelling of catalytic systems with ChemShell |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d3cp00648d |
| Publisher version: | http://doi.org/10.1039/d3cp00648d |
| Language: | English |
| Additional information: | Open Access Article. Published on 20 April 2023. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Engineering Science Faculty Office UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10169029 |
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