Accelerating Molecular Dynamics through Informed Resetting.

We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales inaccessible in standard simulations. We recently showed that stochastic resetting can accelerate molecular simulations that exhibit broad transition time distributions.

Inference of non-exponential kinetics through stochastic resetting.

We present an inference scheme of long timescale, non-exponential kinetics from molecular dynamics simulations accelerated by stochastic resetting. Standard simulations provide valuable insight into chemical processes but are limited to timescales shorter than ∼1μs. Slower processes require the use of enhanced sampling methods to expedite them and inference schemes to obtain the unbiased kinetics.

Continuous gated first-passage processes.

Gated first-passage processes, where completion depends on both hitting a target and satisfying additional constraints, are prevalent across various fields. Despite their significance, analytical solutions to basic problems remain unknown, e.g.

Escape from textured adsorbing surfaces.

The escape dynamics of sticky particles from textured surfaces is poorly understood despite importance to various scientific and technological domains. In this work, we address this challenge by investigating the escape time of adsorbates from prevalent surface topographies, including holes/pits, pillars, and grooves. Analytical expressions for the probability density function and the mean of the escape time are derived.

Short-Time Infrequent Metadynamics for Improved Kinetics Inference.

Infrequent Metadynamics is a popular method to obtain the rates of long time-scale processes from accelerated simulations. The inference procedure is based on rescaling the first-passage times of the Metadynamics trajectories using a bias-dependent acceleration factor. While useful in many cases, it is limited to Poisson kinetics, and a reliable estimation of the unbiased rate requires slow bias deposition and prior knowledge of efficient collective variables.

Enzymatic Activity Profiling Using an Ultrasensitive Array of Chemiluminescent Probes for Bacterial Classification and Characterization.

Identification and characterization of bacterial species in clinical and industrial settings necessitate the use of diverse, labor-intensive, and time-consuming protocols as well as the utilization of expensive and high-maintenance equipment. Furthermore, while cutting-edge identification technologies such as mass spectrometry and PCR are highly effective in identifying bacterial pathogens, they fall short in providing additional information for identifying bacteria not present in the databases upon which these methods rely. In response to these challenges, we present a robust and general approach to bacterial identification based on their unique enzymatic activity profiles.

Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations.

Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the process. Unfortunately, collective variables are usually not known a priori and finding them can be very challenging. We recently presented a collective variables-free approach to enhanced sampling using stochastic resetting.

Microscopic theory of adsorption kinetics.

Adsorption is the accumulation of a solute at an interface that is formed between a solution and an additional gas, liquid, or solid phase. The macroscopic theory of adsorption dates back more than a century and is now well-established. Yet, despite recent advancements, a detailed and self-contained theory of single-particle adsorption is still lacking.

Mitigating long queues and waiting times with service resetting.

What determines the average length of a queue, which stretches in front of a service station? The answer to this question clearly depends on the average rate at which jobs arrive at the queue and on the average rate of service. Somewhat less obvious is the fact that stochastic fluctuations in service and arrival times are also important, and that these are a major source of backlogs and delays. Strategies that could mitigate fluctuations-induced delays are, thus in high demand as queue structures appear in various natural and man-made systems.

Diffusion with partial resetting.

Inspired by many examples in nature, stochastic resetting of random processes has been studied extensively in the past decade. In particular, various models of stochastic particle motion were considered where, upon resetting, the particle is returned to its initial position. Here 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.

Stochastic Resetting for Enhanced Sampling.

We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on time scales that are unreachable in standard simulations. They are often characterized by broad transition time distributions, in which extremely slow events have a non-negligible probability.

Gated reactions in discrete time and space.

How much time does it take for two molecules to react? If a reaction occurs upon contact, the answer to this question boils down to the classic first-passage time problem: find the time it takes for the two molecules to meet. However, this is not always the case as molecules switch stochastically between reactive and non-reactive states. The reaction is then said to be "gated" by the internal states of the molecules involved, which could have a dramatic influence on kinetics.

Unified Approach to Gated Reactions on Networks.

For two molecules to react they first have to meet. Yet, reaction times are rarely on par with the first-passage times that govern such molecular encounters. A prime reason for this discrepancy is stochastic transitions between reactive and nonreactive molecular states, which results in effective gating of product formation and altered reaction kinetics.

Resetting transition is governed by an interplay between thermal and potential energy.

A dynamical process that takes a random time to complete, e.g., a chemical reaction, may either be accelerated or hindered due to resetting.

Experimental Realization of Diffusion with Stochastic Resetting.

Stochastic resetting is prevalent in natural and man-made systems, giving rise to a long series of nonequilibrium phenomena. Diffusion with stochastic resetting serves as a paradigmatic model to study these phenomena, but the lack of a well-controlled platform by which this process can be studied experimentally has been a major impediment to research in the field. Here, we report the experimental realization of colloidal particle diffusion and resetting via holographic optical tweezers.

Ribosome Composition Maximizes Cellular Growth Rates in E. coli.

Bacterial ribosomes are composed of one-third protein and two-thirds RNA by mass. The predominance of RNA is often attributed to a primordial RNA world, but why exactly two-thirds remains a long-standing mystery. Here we present a quantitative analysis, based on the kinetics of ribosome self-replication, demonstrating that the 1∶2 protein-to-RNA mass ratio uniquely maximizes cellular growth rates in E.

Diffusion with resetting in a logarithmic potential.

We study the effect of resetting on diffusion in a logarithmic potential. In this model, a particle diffusing in a potential U(x) = U log |x| is reset, i.e.

Constant gradient FEXSY: A time-efficient method for measuring exchange.

Filter-Exchange NMR Spectroscopy (FEXSY) is a method for measurement of apparent transmembranal water exchange rates. The experiment is comprised of two co-linear sequential pulsed-field gradient (PFG) blocks, separated by a mixing period in which exchange takes place. The first block remains constant and serves as a diffusion-based filter that removes signal coming from fast-diffusing water.

Occupancy correlations in the asymmetric simple inclusion process.

The asymmetric simple inclusion process (ASIP)-a lattice-gas model for unidirectional transport with irreversible aggregation-has been proposed as an inclusion counterpart of the asymmetric simple exclusion process and as a batch service counterpart of the tandem Jackson network. To date, the analytical tractability of the model has been limited: while the average particle density in the model is easy to compute, very little is known about the joint occupancy distribution. To partially bridge this gap, we study occupancy correlations in the ASIP.

Time-dependent density of diffusion with stochastic resetting is invariant to return speed.

The canonical Evans-Majumdar model for diffusion with stochastic resetting to the origin assumes that resetting takes zero time: upon resetting the diffusing particle is teleported back to the origin to start its motion anew. However, in reality getting from one place to another takes a finite amount of time which must be accounted for as diffusion with resetting already serves as a model for a myriad of processes in physics and beyond. Here we consider a situation where upon resetting the diffusing particle returns to the origin at a finite (rather than infinite) speed.

Gumbel central limit theorem for max-min and min-max.

The max-min and min-max of matrices arise prevalently in science and engineering. However, in many real-world situations the computation of the max-min and min-max is challenging as matrices are large and full information about their entries is lacking. Here we take a statistical-physics approach and establish limit laws-akin to the central limit theorem-for the max-min and min-max of large random matrices.

Poisson-process limit laws yield Gumbel max-min and min-max.

"A chain is only as strong as its weakest link" says the proverb. But what about a collection of statistically identical chains: How long till all chains fail? The answer to this question is given by the max-min of a matrix whose (i,j) entry is the failure time of link j of chain i: take the minimum of each row, and then the maximum of the rows' minima. The corresponding min-max is obtained by taking the maximum of each column, and then the minimum of the columns' maxima.

Light-Controlled Selective Collection-and-Release of Biomolecules by an On-Chip Nanostructured Device.

The analysis of biosamples, e.g., blood, is a ubiquitous task of proteomics, genomics, and biosensing fields; yet, it still faces multiple challenges, one of the greatest being the selective separation and detection of target proteins from these complex biosamples.

First Passage under Restart with Branching.

First passage under restart with branching is proposed as a generalization of first passage under restart. Strong motivation to study this generalization comes from the observation that restart with branching can expedite the completion of processes that cannot be expedited with simple restart; yet a sharp and quantitative formulation of this statement is still lacking. We develop a comprehensive theory of first passage under restart with branching.