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Theoretical and Computational Chemistry

Working Paper

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2018

795

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Theoretical and Computational Chemistry

Working Paper

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez

Version 2 posted 23 September 2019

1,315

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Theoretical and Computational Chemistry

Working Paper

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

487

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Theoretical and Computational Chemistry

Working Paper

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

820

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Theoretical and Computational Chemistry

Working Paper

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

698

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Oscar A. Douglas-Gallardo, Ian J. Shepherd, Simon Bennie, Kara Ranaghan, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2020

618

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Theoretical and Computational Chemistry

Working Paper

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve thermophysical properties prediction of organic liquids

Jorge Pulido, Luis Macaya, Esteban Vöhringer-Martinez

Version 1 posted 18 March 2024

114

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Theoretical and Computational Chemistry

Working Paper

The Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

Juliana A. Murillo-Lopez, Nery Villegas-Escobar, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 1 posted 02 May 2024

62

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Theoretical and Computational Chemistry

Working Paper

Non-bonded 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

Version 2 posted 18 March 2024

166

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Theoretical and Computational Chemistry

Working Paper

Conformational dynamics of the most efficient carboxylase contributes to efficient CO2 fixation

Aharon Gomez, Tobias J Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez

Version 2 posted 15 November 2023

253

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22 results in Esteban Vöhringer-Martinez in Authors: Esteban Vöhringer-Martinez

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

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

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

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

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve thermophysical properties prediction of organic liquids

The Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve binding affinity predictions of the T4-lysozyme double mutant

Conformational dynamics of the most efficient carboxylase contributes to efficient CO2 fixation

22 results in Authors: Esteban Vöhringer-Martinez