Multiscale QM/MM modelling of catalytic systems with ChemShell
Multiscale QM/MM modelling of catalytic systems with ChemShell
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DOI：
10.1039/d3cp00648d
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发表时间：
2023-04-20
影响因子：
3.3
通讯作者：
Keal，Thomas W.
中科院分区：
文献类型：
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作者：
Lu，You;Sen，Kakali;Keal，Thomas W.
混合量子力学/分子力学(QM/MM)方法是研究各种形式催化反应的一种强大的计算工具，因为它们允许在复杂的静电环境中准确地描述催化位置上发生的反应。可编写脚本的计算化学环境ChemShell是用于QM/MM计算的领先软件包，为模拟生物分子和材料催化提供了一个灵活、高性能的框架。我们概述了ChemShell在催化问题上的最新应用，并回顾了重新开发的基于Python的ChemShell版本中引入的新功能，以支持催化建模。其中包括从实验结构开始的生物分子QM/MM建模的完全指导的工作流程，支持金属材料建模的周期性QM/MM嵌入方案，以及一套全面的生物分子和材料建模教程。
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.