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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. 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 Article ISI THEORETICAL CHEMISTRY ACCOUNTS (2020)
SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges Riquelme, Maximiliano 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. Article ISI SCOPUS JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Conformational sampling and polarization of Asp26 in pK(a) calculations of thioredoxin Article ISI SCOPUS PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2019)
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions 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.; Zarzycki J.; Yoshikuni Y.; Wakatsuki S.; 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 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 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 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.; 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 Mobley, DL; Verstraelen, T Article ISI SCOPUS JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes Ayers, PW; Verstraelen, T; Vinogradov, I; 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 Article ISI SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
The local response of global descriptors Heidar-Zadeh F.; Fias S. 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.; et al. Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2016)
Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1 Article ISI JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Reaction electronic flux and its role in DNA intramolecular proton transfers Durán, Rocío 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 Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation Article ISI SCOPUS Journal of Computer-Aided Molecular Design (2015)
Charge separation and isolation in strong water droplet impacts Wiederschein, F; 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.; Herrera, B.; Pasán J. Article ISI SCOPUS CRYSTENGCOMM (2015)
Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy 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 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 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 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 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; 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 Article ISI SCOPUS Journal of Physical Chemistry B (2011)
Insights on the mechanism of proton transfer reactions in amino acids Duarte F.; 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 Toro-Labbe, A Article ISI SCOPUS Journal of Chemical Physics (2011)
Amino Acids at Water-Vapor Interfaces: Surface Activity and Orientational Ordering Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry B (2010)
Role of Water Complexes in the Reaction of Propionaldehyde with OH Radicals 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 Toro-Labbe, A Article ISI SCOPUS Journal of Computational Chemistry (2010)
Primary Steps of pH-Dependent Insulin Aggregation Kinetics are Governed by Conformational Flexibility Article ChemBioChem (2009)
Ultrafast phase transitions in metastable water near liquid interfaces Link, Oliver; Lugovoj, Eugen; Liu, Yaxing; Siefermann, Katrin; Faubel, Manfred; Gerber, R. Benny; Miller, Yifat Article Faraday Discuss. (2009)
Water Catalysis of a Radical-Molecule Gas-Phase Reaction 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