Transition rate theory, spectral analysis, and reactive paths von Roux, Benoît

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String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor von Roux, Benoît

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Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning von Chen, Haochuan, Roux, Benoît, Chipot, Christophe

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Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD von Jiang, Wei, Chipot, Christophe, Roux, Benoît

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Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data von Huang, Lei, Roux, Benoît

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Computations of Standard Binding Free Energies with Molecular Dynamics Simulations von Deng, Yuqing, Roux, Benoît

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On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method von Roux, Benoît, Weare, Jonathan

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Simulating the Fluorescence of Di-8-ANEPPS in Solvents of Different Polarity von Youngworth, Rachael, Roux, Benoît

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Editorial Guidelines for Computational Studies of Ligand Binding Using MM/PBSA and MM/GBSA Approximations Wisely von Roux, Benoît, Chipot, Christophe

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Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities von Youngworth, Rachael, Roux, Benoît

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Virtual Issue on Ion Channels and Ion Permeation von Roux, Benoît

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Statistical Mechanical Theories of Membrane Permeability von Harris, Jonathan, Chipot, Christophe, Roux, Benoît

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The Membrane Potential and its Representation by a Constant Electric Field in Computer Simulations von Roux, Benoît

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How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? von Harris, Jonathan, Chipot, Christophe, Roux, Benoît

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Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations von Jiang, Wei, Roux, Benoît

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Continuum Electrostatic Behavior of a 3D-RISM Theory von Roux, Benoît

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Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method von Chen, Yunjie, Roux, Benoît

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Calculating the Effect of Membrane Thickness on the Lifetime of the Gramicidin A Channel: A Landmark von Roux, Benoît

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Committor-Consistent Variational String Method von He, Ziwei, Chipot, Christophe, Roux, Benoît

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Simulating the Voltage-Dependent Fluorescence of Di-8-ANEPPS in a Lipid Membrane von Youngworth, Rachael, Roux, Benoît

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