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Esteban Vohringer-Martinez

Profesor Asociado

FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile

Química Teórica y Computacional; Catálisis enzimática; Simulaciones computacionales de dinámica molecular; biofísica; Cálculos de energía libre de unión, Mecanismo de reacción

Química, UNIVERSITAT GOTTINGEN. Alemania, 2008

Profesor asistente Full Time

UNIVERSIDAD DE CONCEPCION

Ciencias Químicas

Concepcion, Chile

2011 - 2016
profesor asociado Full Time

UNIVERSIDAD DE CONCEPCION

Ciencias Químicas

Concepcion, Chile

2016 - A la fecha


Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide Oller J.; Saez D.A.; VÃ¶hringer-Martinez E. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2020)
DFT benchmark study of the O-O bond dissociation energy in peroxides validated with high-level ab initio calculations Carmona, Danilo J.; Jaque, Pablo; Vohringer-Martinez, Esteban Article ISI THEORETICAL CHEMISTRY ACCOUNTS (2020)
SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges Riquelme, Maximiliano; Vöhringer-Martinez, Esteban Article SCOPUS Journal of Computer-Aided Molecular Design (2020)
Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO2-Binding Potential of Reductases BernhardsgrÃ¼tter I.; Schell K.; Peter D.M.; Borjian F.; Saez D.A.; VÃ¶hringer-Martinez E.; Erb T.J. Article ISI SCOPUS JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Conformational sampling and polarization of Asp26 in pK(a) calculations of thioredoxin Gomez A.; VÃ¶hringer-Martinez E. Article ISI SCOPUS PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2019)
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions Douglas-Gallardo, OA; Saez, DA; Vogt-Geisse, S; Vohringer-Martinez, E Article ISI SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Four amino acids define the CO2 binding pocket of enoyl-CoA carboxylases/reductases Stoffel G.M.M.; Saez D.A.; DeMirci H.; VÃ¶geli B.; Rao Y.; Zarzycki J.; Yoshikuni Y.; Wakatsuki S.; VÃ¶hringer-Martinez E.; Erb T.J. Article ISI SCOPUS PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
A systematic electronic structure study of the O-O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical Carmona, DJ; Contreras, DR; Douglas-Gallardo, OA; Vogt-Geisse, S; Jaque, P; Vohringer-Martinez, E Article ISI SCOPUS THEORETICAL CHEMISTRY ACCOUNTS (2018)
Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis Saez, DA; Zinovjev, K; Tunon, I; Voringer-Martinez, E Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots Douglas-Gallardo, OA; Sanchez, CG; Vohringer-Martinez, E Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2018)
Global and local reactivity descriptors based on quadratic and linear energy models for ?,?-unsaturated organic compounds Oller J.; PÃ©rez P.; Ayers P.W.; VÃ¶hringer-Martinez E. Article ISI SCOPUS International Journal of Quantum Chemistry (2018)
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges Riquelme, M; Lara, A; Mobley, DL; Verstraelen, T; Matamala, AR; Vohringer-Martinez, E Article ISI SCOPUS JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes Heidar-Zadeh, F; Ayers, PW; Verstraelen, T; Vinogradov, I; Vohringer-Martinez, E; Bultinck, P Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges Lara, A; Riquelme, M; Vohringer-Martinez, E Article ISI SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
The local response of global descriptors Heidar-Zadeh F.; Fias S.; Vöhringer-Martinez E.; Verstraelen T.; Ayers P.W. Article SCOPUS Theoretical Chemistry Accounts (2017)
An explicit approach to conceptual density functional theory descriptors of arbitrary order Heidar-Zadeh, Farnaz; Richer, Michael; Fias, Stijn; Miranda-Quintana, Ramón Alain; Chan, Matthew; Franco-Pérez, Marco; González-Espinoza, Cristina E.; Kim, Taewon David; Lanssens, Caitlin; Patel, Anand H.G.; Yang, Xiaotian Derrick; Vöhringer-Martinez, Esteban; Cárdenas, Carlos; Verstraelen, Toon; Ayers, Paul W. Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2016)
Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1 Vohringer-Martinez, E; Dorner, C Article ISI JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Reaction electronic flux and its role in DNA intramolecular proton transfers Durán, Rocío; Vöhringer-Martinez, Esteban; Toro-Labbé, Alejandro; Herrera, Bárbara Article ISI SCOPUS Journal of Molecular Modeling (2016)
The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate Saez, David Adrian; Vogt-Geisse, Stefan; Inostroza-Rivera, Ricardo; Kuba?, Tomáš; Elstner, Marcus; Toro-Labbé, Alejandro; Vöhringer-Martinez, Esteban Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation Saez, DA; Vohringer-Martinez, E Article ISI SCOPUS Journal of Computer-Aided Molecular Design (2015)
Charge separation and isolation in strong water droplet impacts Wiederschein, F; Vohringer-Martinez, E; Beinsen, A; Postberg, F; Schmidt, J; Srama, R; Stolz, F; Grubmuller, H; Abel, B. Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives Hidalgo, P. I.; Leal, S.; Jiménez C.A.; Vöhringer-Martinez E.; Herrera, B.; Pasán J.; Ruiz-Pérez C.; Bruce D.W. Article ISI SCOPUS CRYSTENGCOMM (2015)
Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy Vohringer-Martinez, E; Link, O; Lugovoy, E; Siefermann, KR; Wiederschein, F; Grubmuller, H; Abel, B. Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces Vohringer-Martinez, E; Dorner, C; Abel, B. Article ISI SCOPUS Journal of Molecular Modeling (2014)
The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1 Vohringer-Martinez, E; Verstraelen, T; Ayers, PW Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY B (2014)
How Does Pin1 Catalyze the Cis-Trans Prolyl Peptide Bond Isomerization? A QM/MM and Mean Reaction Force Study Vohringer-Martinez, E; Duarte F.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry B (2012)
Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer Hargis, JC; Vohringer-Martinez, E; Woodcock, HL; Toro-Labbe, A; Schaefer, HF Article ISI SCOPUS Journal of Physical Chemistry A (2011)
Computational Study of the Binding Modes of Caffeine to the Adenosine A(2A) Receptor Liu, YL; Burger, SK; Ayers, PW; Vohringer-Martinez, E Article ISI SCOPUS Journal of Physical Chemistry B (2011)
Insights on the mechanism of proton transfer reactions in amino acids Duarte F.; Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2011)
The mean reaction force: A method to study the influence of the environment on reaction mechanisms Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Chemical Physics (2011)
Amino Acids at Water-Vapor Interfaces: Surface Activity and Orientational Ordering Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry B (2010)
Role of Water Complexes in the Reaction of Propionaldehyde with OH Radicals Vohringer-Martinez, E; Tellbach, E; Liessmann, M; Abel, B. Article ISI SCOPUS Journal of Physical Chemistry A (2010)
The Role of Water in the Proton Transfer Reaction Mechanism in Tryptophan Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Computational Chemistry (2010)
Primary Steps of pH-Dependent Insulin Aggregation Kinetics are Governed by Conformational Flexibility Haas, Jürgen; Vöhringer-Martinez, Esteban; Bögehold, Andreas; Matthes, Dirk; Hensen, Ulf; Pelah, Avishay; Abel, Bernd; Grubmüller, Helmut Article ChemBioChem (2009)
Ultrafast phase transitions in metastable water near liquid interfaces Link, Oliver; Vöhringer-Martinez, Esteban; Lugovoj, Eugen; Liu, Yaxing; Siefermann, Katrin; Faubel, Manfred; Grubmüller, Helmut; Gerber, R. Benny; Miller, Yifat; Abel, Bernd Article Faraday Discuss. (2009)
Water Catalysis of a Radical-Molecule Gas-Phase Reaction Vohringer-Martinez, E.; Hansmann, B.; Hernandez, H.; Francisco, J. S.; Troe, J.; Abel, B. Article SCIENCE (2007)


Max-Planck Partner Group Sociedad Max-Planck Alemania (0) Proyecto 2017-2019 Director(a)
IMPROVED BINDING FREE ENERGIES AND PKA CALCULATIONS FOR BIOCHEMICAL SYSTEMS THROUGH ATOMIC CHARGES DERIVED FROM THE LOCAL ELECTRON DENSITY FONDECYT (1160197) Proyecto 2016-2020 Inv. Responsable
Procesos Químicos y Catálisis Nucleo Milenio (120082) Proyecto 2014-2016 Coinvestigador(a)
Estudio sobre la captura de electrones solvatados en la interfaz agua-vacío por moléculas del ámbito biológico. PCI (607) Proyecto 2012-2013 Inv. Responsable
On the way of Enzymes' function=> A new Perspectives from the Mean Reaction Force FONDECYT (11121179) Proyecto 2012-2015 Inv. Responsable
Mechanistic Aspects of Proton Transfer Reactions with Application to Biomolecules and Materials Science FONDECYT (1120093) Proyecto 2011-2014 Coinvestigador(a)
Enzyme Catalysis of cis-trans Peptide Isomerization=> A Mechanistic Study via Ab-Initio Molecular Dynamics FONDECYT (3110018) Proyecto 2010-2012 Inv. Responsable
Reactions and Dynamics at Interfaces Humboldt Foundation Proyecto 2009-2011 Inv. Responsable