Esteban Vöhringer-Martinez

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 11

Top Topics

Accomplish Tasks

Generalized Belief Propagation

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Luis Macaya, Duván González, Esteban Vöhringer-Martinez
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. 64 (8) (2024)
Aharon Gomez, Tobias J. Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez
Fixation. J. Chem. Inf. Model. 63 (24) (2023)
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
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. 62 (17) (2022)
Duván González, Luis Macaya, Esteban Vöhringer-Martinez
Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. J. Chem. Inf. Model. 61 (9) (2021)
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
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. J. Comput. Chem. 42 (6) (2021)
Maximiliano Riquelme, Esteban Vöhringer-Martinez
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. J. Comput. Aided Mol. Des. 34 (4) (2020)
Oscar A. Douglas-Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. J. Comput. Chem. 41 (24) (2020)
Oscar A. Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. J. Comput. Chem. 40 (13) (2019)
Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. J. Comput. Chem. 39 (22) (2018)
Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Verstraelen, Adelio R. Matamala, Esteban Vöhringer-Martinez
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. J. Chem. Inf. Model. 58 (9) (2018)
David Adrian Saez, Esteban Vöhringer-Martinez
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation. J. Comput. Aided Mol. Des. 29 (10) (2015)
Esteban Vöhringer-Martinez, Alejandro Toro-Labbé
The role of water in the proton transfer reaction mechanism in tryptophan. J. Comput. Chem. 31 (14) (2010)