论文标题
具有高级极化电势的QM/MM方法的开发和应用
Development and Application of QM/MM Methods with Advanced Polarizable Potentials
论文作者
论文摘要
量子力学/分子力学（QM/mm）模拟是研究大型系统各种特征的流行方法。 QM/MM计算的常见应用是在调查凝结相和生物系统中的反应机理中。代表系统的QM和MM方法的组合带来了需要解决的几个挑战。计算速度的提高允许扩大使用更复杂和准确的QM和MM模拟方法。在这里，我们回顾了一些方法，这些方法解决了具有高级极化电位的QM/MM模拟中遇到的几个常见挑战，从方法到共价键和远距离效应的边界，再到极化和高级嵌入电位。
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.
