357 citations · 1.7k across the 74 of their papers we have counts for
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Free energy calculations: An efficient adaptive biasing potential method
Bradley M. Dickson, Frederic Legoll, Tony Lelievre +2
We develop an efficient sampling and free energy calculation technique within the adaptive biasing potential (ABP) framework. By mollifying the density of states we obtain an appro…
Effective dynamics using conditional expectations
Frederic Legoll, Tony Lelievre
The question of coarse-graining is ubiquitous in molecular dynamics. In this article, we are interested in deriving effective properties for the dynamics of a coarse-grained variab…
A Variance Reduction Method for Parametrized Stochastic Differential Equations using the Reduced Basis Paradigm
Sebastien Boyaval, Tony Lelievre
In this work, we develop a reduced-basis approach for the efficient computation of parametrized expected values, for a large number of parameter values, using the control variate m…
Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process
Benjamin Jourdain, Tony Lelievre, Raphaël Roux
We prove existence and uniqueness for some nonlinear stochastic differential equation used in molecular dynamics, whose nonlinearity comes from a conditional expectation term. We a…