Molecular dynamics

method of computer simulation of molecular interaction

concept in molecular modelling

numerical method used to integrate Newton's equations of motion

equation describing the distribution of the electric potential in solution in the direction normal to a charged surface

supercomputer designed and built by D. E. Shaw Research

supercomputer system

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. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt. They, along with Martin Karplus, won the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems".