A brief review of integrated tempering sampling molecular simulation

Abstract

With the fast development of computation techniques, molecular dynamics (MD) simulations are becoming increasingly important in molecular studies. Numerous enhanced sampling methods were proposed to further increase the applicability of MD simulation to complex systems of slow dynamics. In this review, we briefly review some of these methods concerned with integrated enhanced sampling (ITS), which introduces an effective potential energy expressed as an integral of Boltzmann distributions over a range of temperatures. We, in particular, focus on ITS and its derived methods, such as selected ITS and the combination of ITS with other enhanced sampling methods, especially metadynamics (MetaITS). These methods show great sampling efficiency, and the hybrid methods represent a future direction of enhanced sampling. Applications of these methods, including but not limited to protein folding, phase transition, and chemical reactions, will be summarized. At the end of this review, we briefly introduce a number of other methods related to ITS, including partitioned ITS, integrated Hamiltonian sampling, integrated accelerated molecule dynamics, and infinite switch simulated tempering.