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20062023
most citedEnhanced sampling methods for molecular dynamics simulations

357 citations · 1.7k across the 74 of their papers we have counts for

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24 papers · 1 filter

math.PR2022

Eyring-Kramers exit rates for the overdamped Langevin dynamics: the case with saddle points on the boundary

Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux

Let be the stochastic process solution to the overdamped Langevin dynamics and let be the ba…

math.PR2022★ 1 cited

Estimation of statistics of transitions and Hill relation for Langevin dynamics

Tony Lelièvre, Mouad Ramil, Julien Reygner

In molecular dynamics, statistics of transitions, such as the mean transition time, are macroscopic observables which provide important dynamical information on the underlying micr…

math.PR2021

Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence

Tony Lelièvre, Mouad Ramil, Julien Reygner

Consider the Langevin process, described by a vector (position,momentum) in . Let be a open bounded and connected set…

math.PR2020★ 1 cited

A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains

Tony Lelièvre, Mouad Ramil, Julien Reygner

We consider classical solutions to the kinetic Fokker-Planck equation on a bounded domain in position, and we obtain a probabilistic representatio…

math.PR2020★ 1 cited

On the Hill relation and the mean reaction time for metastable processes

Manon Baudel, Arnaud Guyader, Tony Lelièvre

We illustrate how the Hill relation and the notion of quasi-stationary distribution can be used to analyse the biasing error introduced by many numerical procedures that have been…

math.PR2020

Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché

A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables t…