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Theoretical and Computational Chemistry

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Maximiliano Riquelme

3 results in Authors: Maximiliano Riquelme

Theoretical and Computational Chemistry

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 17 January 2018

506

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Theoretical and Computational Chemistry

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 02 October 2019

607

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Theoretical and Computational Chemistry

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Vestraelen, Adelio R Matamala, Esteban Vöhringer-Martinez

Version 1 posted 22 March 2018

744

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