Esteban Vöhringer-Martinez

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2024 J jnl
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant.
J. Chem. Inf. Model.
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
2023 J jnl
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO
J. Chem. Inf. Model.
Aharon Gomez, Tobias J. Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez
2022 J jnl
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.
J. Chem. Inf. Model.
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
2021 J jnl
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
J. Comput. Chem.
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, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W. Ayers, Farnaz Heidar-Zadeh
2021 J jnl
Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems.
J. Chem. Inf. Model.
Duván González, Luis Macaya, Esteban Vöhringer-Martinez
2020 J jnl
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J. Comput. Chem.
Oscar A. Douglas-Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez
2020 J jnl
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
J. Comput. Aided Mol. Des.
Maximiliano Riquelme, Esteban Vöhringer-Martinez
2019 J jnl
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.
J. Comput. Chem.
Oscar A. Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
2018 J jnl
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
J. Chem. Inf. Model.
Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Verstraelen, Adelio R. Matamala, Esteban Vöhringer-Martinez
2018 J jnl
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
J. Comput. Chem.
Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez
2015 J jnl
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.
J. Comput. Aided Mol. Des.
David Adrian Saez, Esteban Vöhringer-Martinez
2010 J jnl
The role of water in the proton transfer reaction mechanism in tryptophan.
J. Comput. Chem.
Esteban Vöhringer-Martinez, Alejandro Toro-Labbé