The hybrid QM/MM (quantum mechanics / molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins.

This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link atom methods and various ways to treat the charge near the boundary.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases.

Apr 20, 2022 · QM/MM approach constitutes a new class of efficient methodologies that combines the good points of both methodologies, i.e., the accuracy of QM and the speed of MM calculations. The most important advantage of hybrid QM/MM method is the speed.

Feb 1, 2024 · QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes.

Nov 24, 2021 · QM/MM modeling entails treating the region of interest, such as the enzyme active site, with quantum mechanics (QM) and the rest of the enzyme and solvent with molecular mechanics (MM).

Apr 29, 2021 · Since QUICK is an open-source GPU-accelerated code with multi-GPU parallelization, users can take advantage of “free of charge” GPU-acceleration in their QM/MM simulations. In this work, we discuss implementation details and give usage examples.

Jul 8, 2006 · QM/MM: what have we learned, where are we, and where do we go from here? This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and …

Feb 13, 2018 · Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming.

Jan 1, 2012 · Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM methods, the region of the system in which the chemical process takes …