Related papers: Computing rates and understanding unbinding mechan…
Predicting non-covalent host-guest recognition remains challenging due to the complex interplay of electrostatics, dispersion, and steric effects, and the limited transferability of existing docking approaches to synthetic supramolecular…
Inpatient care is a large share of total health care spending, making analysis of inpatient utilization patterns an important part of understanding what drives health care spending growth. Common features of inpatient utilization measures…
Gravitational waves produced from the merger of binary neutron stars (BNSs) are accompanied by electromagnetic counterparts, making it possible to identify the associated host galaxy. We explore how properties of the host galaxies relate to…
We present a general framework for incorporating astrophysical information into Bayesian parameter estimation techniques used by gravitational wave data analysis to facilitate multi-messenger astronomy. Since the progenitors of transient…
Changes in hydration are central to the phenomenon of biomolecular recognition, but it has been difficult to properly frame and answer questions about their precise thermodynamic role. We address this problem by introducing Grid…
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived. Due to this separation, receptor…
We investigate simple one-dimensional driven diffusive systems with open boundaries. We are interested in the average on-site residence time defined as the time a particle spends on a given site before moving on to the next site. Using…
A phenomenological model for the unbinding transition of multi-component fluid membranes is proposed, where the unbinding transition is described using a theory analogous to Flory-Huggins theory for polymers. The coupling between the…
We study an asymmetric simple exclusion process in a strip in the presence of a solid impenetrable barrier. We focus on the effect of the barrier on the residence time of the particles, namely, the typical time needed by the particles to…
Many physical phenomena, including thermalization in open quantum systems and quantum Gibbs sampling, are modeled by Lindbladians approximating a system weakly coupled to a bath. Understanding the convergence speed of these Lindbladians to…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
We report on the residence times of capillary waves above a given height $h$ and on the typical waiting time in between such fluctuations. The measurements were made on phase separated colloid-polymer systems by laser scanning confocal…
Understanding the mixing of open quantum systems is a fundamental problem in physics and quantum information science. Existing approaches for estimating the mixing time often rely on the spectral gap estimation of the Lindbladian generator,…
Ligand-receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corresponding thermodynamics and kinetics and thereby challenge…
Cells continuously probe their environment with membrane receptors, achieving subsecond adaptation of their behaviour [1-3]. Recently, several receptors, including cadherins, were found to bind ligands with a lifetime of order of one…
We investigate the convergence properties of popular data-augmentation samplers for Bayesian probit regression. Leveraging recent results on Gibbs samplers for log-concave targets, we provide simple and explicit non-asymptotic bounds on the…
The purpose of this paper is to propose a time-step-robust cell-to-cell integration of particle trajectories in 3-D unstructured meshes in particle/mesh Lagrangian stochastic methods. The main idea is to dynamically update the mean fields…
The paper deals with some problems related to recovering information about an obstacle in an Euclidean space from certain measurements of lengths of generalized geodesics in the exterior of the obstacle. The main result is that if two…
The dynamic behavior of crystals in convecting fluids determines how magma bodies solidify. In particular, it is often important to estimate how long crystals stay in suspension in the host liquid before being deposited at its bottom (or…
In this work we consider a stochastic movement process with random resets to the origin followed by a random residence time there before the walker restarts its motion. First, we study the transport properties of the walker, we derive an…