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Concepts and protocols for electrostatic free energies
Thomas Simonson
,
Benoît Roux
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 articles
hal-02869378v1
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Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg 2+
Francesco Villa
,
Alexander Mackerell
,
Benoît Roux
,
Thomas Simonson
Journal articles
hal-01975114v1
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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 articles
hal-02406669v1
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Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies
Thomas Simonson
,
Gerhard Hummer
,
Benoît Roux
Journal articles
hal-01964473v1
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