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authFullName_s : Benoît Roux

Concepts and protocols for electrostatic free energies

Thomas Simonson , Benoît Roux
Molecular Simulation, 2016, 42 (13), pp.1090 - 1101. ⟨10.1080/08927022.2015.1121544⟩
Journal articles hal-01445477v1
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pKa Calculations with the Polarizable Drude Force Field and Poisson–Boltzmann Solvation Model

Alexey Aleksandrov , Benoît Roux , Alexander D. Mackerell
Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4655-4668. ⟨10.1021/acs.jctc.0c00111⟩
Journal articles hal-02869378v1

Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg 2+

Francesco Villa , Alexander Mackerell , Benoît Roux , Thomas Simonson
Journal of Physical Chemistry A, 2018, 122 (29), pp.6147-6155. ⟨10.1021/acs.jpca.8b04418⟩
Journal articles hal-01975114v1

Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model

Alexey Aleksandrov , Fang-Yu Lin , Benoît Roux , Alexander Mackerell
Journal of Computational Chemistry, 2018, 39 (22), pp.1707-1719. ⟨10.1002/jcc.25345⟩
Journal articles hal-02406669v1

Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies

Thomas Simonson , Gerhard Hummer , Benoît Roux
Journal of Physical Chemistry A, 2017, 121 (7), pp.1525-1530. ⟨10.1021/acs.jpca.6b12691⟩
Journal articles hal-01964473v1