具有先进可极化势的量子力学/分子力学方法的开发与应用。
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.
作者信息
Nochebuena Jorge, Naseem-Khan Sehr, Cisneros G Andrés
机构信息
Department of Chemistry, University of North Texas, Denton, Texas, USA.
出版信息
Wiley Interdiscip Rev Comput Mol Sci. 2021 Jul-Aug;11(4). doi: 10.1002/wcms.1515. Epub 2021 Jan 12.
Abstract
Quantum mechanics/molecular mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and biological systems. The combination of QM and MM methods to represent a system gives rise to several challenges that need to be addressed. The increase in computational speed has allowed the expanded use of more complicated and accurate methods for both QM and MM simulations. Here, we review some approaches that address several common challenges encountered in QM/MM simulations with advanced polarizable potentials, from methods to account for boundary across covalent bonds and long-range effects, to polarization and advanced embedding potentials.
摘要
量子力学/分子力学（QM/MM）模拟是研究大型系统各种特性的常用方法。QM/MM计算的一个常见应用是研究凝聚相和生物系统中的反应机制。将QM和MM方法结合起来描述一个系统会带来一些需要解决的挑战。计算速度的提高使得在QM和MM模拟中能够更广泛地使用更复杂、更精确的方法。在这里，我们回顾一些方法，这些方法利用先进的极化势来应对QM/MM模拟中遇到的几个常见挑战，从处理共价键边界和长程效应的方法，到极化和先进的嵌入势。
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