The role of water in the proton transfer reaction mechanism in tryptophan. - Esteban Vöhringer-Martinez; Alejandro Toro-Labbé (J. Comput. Chem., 2010)

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation. - David Adrian Saez; Esteban Vöhringer-Martinez (J. Comput. Aided Mol. Des., 2015)

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 (J. Comput. Chem., 2018)

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. - Maximiliano Riquelme; Alejandro Lara; David L. Mobley; Toon Verstraelen; Adelio R. Matamala; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2018)

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. - Oscar A. Douglas-Gallardo; David Adrian Saez; Stefan Vogt-Geisse; Esteban Vöhringer-Martinez (J. Comput. Chem., 2019)

SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. - Maximiliano Riquelme; Esteban Vöhringer-Martinez (J. Comput. Aided Mol. Des., 2020)

Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. - Oscar A. Douglas-Gallardo; Ian Shepherd; Simon J. Bennie; Kara E. Ranaghan; Adrian J. Mulholland; Esteban Vöhringer-Martinez (J. Comput. Chem., 2020)

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. - Toon Verstraelen; William Adams; Leila Pujal; Alireza Tehrani; Braden D. Kelly; Luis Macaya; Fanwang Meng; Michael Richer; Raymundo Hernández-Esparza; Xiaotian Derrick Yang; Matthew Chan; Taewon David Kim; et al. (J. Comput. Chem., 2021)

Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. - Duván González; Luis Macaya; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2021)

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. - Duván González; Luis Macaya; Carlos Castillo-Orellana; Toon Verstraelen; Stefan Vogt-Geisse; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2022)

Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation. - Aharon Gomez; Tobias J. Erb; Helmut Grubmüller; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2023)

Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. - Luis Macaya; Duván González; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2024)