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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

89

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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

281

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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

184

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Catalysis

Working Paper

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

Oscar Douglas-Gallardo, Juliana Murillo, Javier Oller, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 2 posted 07 July 2022

477

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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

832

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Theoretical and Computational Chemistry

Working Paper

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer-Martinez

Version 2 posted 27 April 2020

1,027

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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

805

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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

494

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Theoretical and Computational Chemistry

Working Paper

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 02 October 2019

586

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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

706

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Refine Search

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

The Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

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

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

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

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

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

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

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

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

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

23 results in Authors: Esteban Vöhringer-Martinez