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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

464

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Organic Chemistry

Working Paper

Evaluation of the reaction mechanism between 1,4-dihydropyridines and α,β-unsaturated nitriles.

David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

189

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Theoretical and Computational Chemistry

Working Paper

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

Aharon Gomez Llanos, Esteban Vöhringer-Martinez

812

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

868

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Theoretical and Computational Chemistry

Working Paper

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Rodrigo Recabarren, Matthias Tinzl, David Saez, Aharon Gomez, Tobias Erb, Esteban Vöhringer-Martinez

128

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Theoretical and Computational Chemistry

Working Paper

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

206

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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

668

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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

732

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Nanoscience

Working Paper

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

Oscar A. Douglas-Gallardo, Cristián Gabriel Sánchez, Esteban Vöhringer-Martinez

462

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Theoretical and Computational Chemistry

Working Paper

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

David Adrian Saez, Kirill Zinovjev, Iñaki Tuñon, Esteban Vöhringer-Martinez

491

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

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

Evaluation of the reaction mechanism between 1,4-dihydropyridines and α,β-unsaturated nitriles.

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

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

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

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

18 results in Authors: Esteban Vöhringer-Martinez