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Journal of Computational Chemistry|May 9, 2018
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation modelAlexey Aleksandrov, Fang-Yu Lin, Benoît Roux, et al.
Nature Communications|February 15, 2024
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSPSpencer C Guo, Rong Shen, Benoît Roux, et al.
Physical Chemistry Chemical Physics : PCCP|August 23, 2018
Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactionsHong Zhang, Haohao Fu, Xueguang Shao, et al.
The Journal of Physical Chemistry. B|September 23, 2025
Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force SimulationsRadu A Talmazan, Haohao Fu, Mengchen Zhou, et al.
Journal of Chemical Information and Modeling|March 28, 2022
Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase CEmmanuel E Moutoussamy, Hanif M Khan, Mary F Roberts, et al.
Biophysical Journal|November 18, 2009
High-chloride concentrations abolish the binding of adenine nucleotides in the mitochondrial ADP/ATP carrier familyEva-Maria Krammer, Stéphanie Ravaud, François Dehez, et al.
The Journal of Physical Chemistry. B|August 19, 2010
Solubilities inferred from the combination of experiment and simulation. Case study of quercetin in a variety of solventsLatifa Chebil, Christophe Chipot, Fabien Archambault, et al.
Nature Computational Science|February 17, 2026
Learning the committor without collective variablesSergio Contreras Arredondo, Chenyu Tang, Radu A Talmazan, et al.
Biophysical Journal|November 8, 2021
Structure, substrate binding, and symmetry of the mitochondrial ADP/ATP carrier in its matrix-open stateJoel José Montalvo-Acosta, Edmund R S Kunji, Jonathan J Ruprecht, et al.
Journal of Chemical Theory and Computation|December 5, 2015
Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force FieldFrançois Dehez, János G Ángyán, Ignacio Soteras Gutiérrez, et al.
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