3 papers
physics.bio-ph2021
Simultaneous identification of multiple binding sites in proteins: A statistical mechanics approach
Patrice Koehl, Marc Delarue, Henri Orland
We present an extension of the Poisson-Boltzmann model in which the solute of interest is immersed in an assembly of self-orienting Langevin water dipoles, anions, cations, and hyd…
cond-mat.stat-mech2016
Conditioned Langevin Dynamics enables efficient sampling of transition paths
Marc Delarue, Patrice Koehl, Henri Orland
We propose a novel stochastic method to generate Brownian paths conditioned to start at an initial point and end at a given final point during a fixed time under a given po…
cond-mat.soft2016
Beyond Poisson-Boltzmann: Numerical sampling of charge density fluctuations
Frédéric Poitevin, Marc Delarue, Henri Orland
We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in…