Esteban Vöhringer-Martinez (E Vöhringer-Martinez)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 27

Top Topics

Molecular Dynamics Simulations

Electron Transfer

Crystal Structure

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

Journal of computational chemistry

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Juliana A Murillo-López, Nery Villegas-Escobar, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Molecular Environment Modulates CO 2 Liberation from Carboxy-Biotin. The journal of physical chemistry. B (2024)
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. Journal of chemical information and modeling 64 (8) (2024)
Juliana A Murillo-López, Nery Villegas-Escobar, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Molecular Environment Modulates CO 2 Liberation from Carboxy-Biotin. The journal of physical chemistry. B 128 (22) (2024)
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. Journal of chemical information and modeling (2024)
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. Journal of chemical information and modeling 64 (8) (2024)
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. Journal of chemical information and modeling 64 (8) (2024)
Luis Macaya, Duván González, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. Journal of chemical information and modeling 64 (8) (2024)
Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J Erb, Esteban Vöhringer-Martinez, Sven Timo Stripp
Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase. Chemical science 15 (13) (2024)
Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J Erb, Esteban Vöhringer-Martinez, Sven Timo Stripp
Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase. Chemical science 15 (13) (2024)
Aharon Gomez, Tobias J Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO 2 Fixation. Journal of chemical information and modeling (2023)
David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Ene-adducts from 1,4-dihydropyridines and α,β-unsaturated nitriles: asynchronous transition states displaying aromatic features. Organic & biomolecular chemistry 20 (44) (2022)
Hasan DeMirci, Yashas Rao, Gabriele M Stoffel, Bastian Vögeli, Kristina Schell, Aharon Gomez, Alexander Batyuk, Cornelius Gati, Raymond G Sierra, Mark S Hunter, E Han Dao, Halil I Ciftci, Brandon Hayes, Fredric Poitevin, Po-Nan Li, Manat Kaur, Kensuke Tono, David Adrian Saez, Samuel Deutsch, Yasuo Yoshikuni, Helmut Grubmüller, Tobias J Erb, Esteban Vöhringer-Martinez, Soichi Wakatsuki
Intersubunit Coupling Enables Fast CO 2 -Fixation by Reductive Carboxylases. ACS central science 8 (8) (2022)
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. Journal of chemical information and modeling 62 (17) (2022)
Duván González, Luis Macaya, Esteban Vöhringer-Martinez
Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. Journal of chemical information and modeling 61 (9) (2021)
Maximiliano Riquelme, Esteban Vöhringer-Martinez
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. Journal of computer-aided molecular design 34 (4) (2020)
Javier Oller, David Adrian Saez, Esteban Vöhringer-Martinez
Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide. The journal of physical chemistry. A 124 (5) (2020)
Toon Verstraelen, William Adams, Leila Pujal, Alireza Tehrani, Braden D Kelly, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W Ayers, Farnaz Heidar-Zadeh
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. Journal of computational chemistry 42 (6) (2020)
Oscar A Douglas-Gallardo, Ian Shepherd, Simon J Bennie, Kara E Ranaghan, Adrian J Mulholland, Esteban Vöhringer-Martinez
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. Journal of computational chemistry 41 (24) (2020)
Iria Bernhardsgrütter, Kristina Schell, Dominik M Peter, Farshad Borjian, David Adrian Saez, Esteban Vöhringer-Martinez, Tobias J Erb
Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO2-Binding Potential of Reductases. Journal of the American Chemical Society 141 (25) (2019)
Oscar A Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. Journal of computational chemistry 40 (13) (2019)
Aharon Gomez, Esteban Vöhringer-Martinez
Conformational sampling and polarization of Asp26 in pKa calculations of thioredoxin. Proteins 87 (6) (2019)
Farnaz Heidar-Zadeh, Paul W Ayers, Toon Verstraelen, Ivan Vinogradov, Esteban Vöhringer-Martinez, Patrick Bultinck
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The journal of physical chemistry. A 122 (17) (2018)
A Lara, M Riquelme, Esteban Vöhringer-Martinez
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. Journal of computational chemistry 39 (22) (2018)
David Adrian Saez, Kirill Zinovjev, Iñaki Tuñón, Esteban Vöhringer-Martinez
Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis. The journal of physical chemistry. B 122 (38) (2018)
Oscar A Douglas-Gallardo, Cristián Gabriel Sánchez, Esteban Vöhringer-Martinez
Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots. The Journal of chemical physics 148 (14) (2018)
Maximiliano Riquelme, Alejandro Lara, David L Mobley, Toon Verstraelen, Adelio R Matamala, Esteban Vöhringer-Martinez
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. Journal of chemical information and modeling 58 (9) (2018)
Esteban Vöhringer-Martinez, Ciro Dörner
Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1. The journal of physical chemistry. B 120 (49) (2016)