We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. We employ resetting for enhanced sampling of molecular simulations for the first time, and show that it accelerates long time scale processes by up to an order of magnitude in examples ranging from simple models to a molecular system. Most importantly, we recover the mean transition time without resetting, which is typically too long to be sampled directly, from accelerated simulations at a single restart rate.

Shlomi Reuveni speaks at the Statistical Physics and Complexity Webinar Series, School of Physics and Astronomy, The University of Edinburgh, April 19, 2022.

We generalize the model of diffusion with resetting to account for situations where a particle is returned only a fraction of its distance to the origin, e.g., half way. We show that this model always attains a steady-state distribution which can be written as an infinite sum of independent, but not identical, Laplace random variables. As a result, we find that the steady-state transitions from the known Laplace form which is obtained in the limit of full resetting to a Gaussian form which is obtained close to the limit of no resetting. 

Passengers arriving at a bus stop at a random time may on average wait longer than the mean time between bus arrivals—a counter-intuitive result, since one expects to wait less when coming some time after the previous bus departed. We review the origins of this phenomenon, a.k.a. the inspection paradox, and use the insight gained to explain why, and under which conditions, stochastic resetting expedites the completion of random processes: from search to chemical reactions.

We demonstrate how service resetting can dramatically lower waiting times and improve overall performance of queueing systems (natural and man-made). Random service time fluctuations are notorious for causing major backlogs and delays in such systems. Yet, we show that when these fluctuations are intrinsic to the server—a remarkably simple service resetting protocol can reverse their deleterious effects and significantly cut down queues and waits.   

​

​

A unified, continuous-time, approach to gated reactions on networks was presented in Phys. Rev. Lett. 127, 018301, (2021). We build on this recent advancement to present an analogous discrete-time version of the theory. We show that the discretization of time gives rise to resonances and anti-resonances, which were absent from the continuous-time picture. These features are illustrated using two case studies that are also used to demonstrate how the developed approach greatly simplifies the analysis of gated reactions.