Esteban Vöhringer-Martinez

Orcid: 0000-0003-1785-4558

According to our database1, Esteban Vöhringer-Martinez authored at least 12 papers between 2010 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
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., 2024

2023
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO<sub>2</sub> Fixation.
J. Chem. Inf. Model., December, 2023

2022
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., 2022

2021
Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems.
J. Chem. Inf. Model., 2021

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
J. Comput. Chem., 2021

2020
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J. Comput. Chem., 2020

SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
J. Comput. Aided Mol. Des., 2020

2019
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.
J. Comput. Chem., 2019

2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
J. Chem. Inf. Model., 2018

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.
J. Comput. Chem., 2018

2015
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.
J. Comput. Aided Mol. Des., 2015

2010
The role of water in the proton transfer reaction mechanism in tryptophan.
J. Comput. Chem., 2010


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