ESTEBAN VÖHRINGER-MARTÍNEZ – Académico UdeC

Electric fields enhance Diels-Alderase catalysis in abyssomicin C biosynthesis

CHEMICAL COMMUNICATIONS 2026 ARTÍCULO WOS - SCOPUS AUTOR

Electrostatic and geometric control of hydride transfer stereoselectivity in bridged pterins: A computational study

COMPUTATIONAL AND THEORETICAL CHEMISTRY 2026 ARTÍCULO WOS - SCOPUS AUTOR

D-MBIS Nonbonded Force Field Parameters Improve Specificity and Selectivity Prediction in Bromodomains

JOURNAL OF PHYSICAL CHEMISTRY B 2026 ARTÍCULO WOS - SCOPUS AUTOR

Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2025 ARTÍCULO WOS - SCOPUS AUTOR

Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-Principles

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2025 ARTÍCULO WOS - SCOPUS AUTOR

Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes

JOURNAL OF COMPUTATIONAL CHEMISTRY 2025 ARTÍCULO WOS - SCOPUS AUTOR

Fast rational enzyme design by computational non-equilibrium alchemical transformations

CHEMICAL COMMUNICATIONS 2025 ARTÍCULO WOS - SCOPUS AUTOR

Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase

CHEMICAL SCIENCE 2024 ARTÍCULO WOS - SCOPUS AUTOR

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 ARTÍCULO WOS - SCOPUS AUTOR

Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

JOURNAL OF PHYSICAL CHEMISTRY B 2024 ARTÍCULO WOS - SCOPUS AUTOR

Grid : A Python library for molecular integration, interpolation, differentiation, and more

JOURNAL OF CHEMICAL PHYSICS 2024 ARTÍCULO WOS - SCOPUS AUTOR

The tale of HORTON: Lessons learned in a decade of scientific software development

JOURNAL OF CHEMICAL PHYSICS 2024 ARTÍCULO WOS - SCOPUS AUTOR

GBasis : A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

JOURNAL OF CHEMICAL PHYSICS 2024 ARTÍCULO WOS - SCOPUS AUTOR

Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids

JOURNAL OF CHEMICAL AND ENGINEERING DATA 2024 ARTÍCULO WOS - SCOPUS AUTOR

Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes

JOURNAL OF MOLECULAR MODELING 2024 ARTÍCULO WOS - SCOPUS AUTOR

Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2024 ARTÍCULO WOS - SCOPUS AUTOR

Computational methods for the study of carboxylases: The case of crotonyl-CoA carboxylase/reductase

SIN REVISTA 2024 CAPÍTULO DE LIBRO AUTOR

Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases

ACS CATALYSIS 2023 ARTÍCULO WOS - SCOPUS AUTOR

Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation

JOURNAL OF CHEMICAL INFORMATION AND MODELING 2023 ARTÍCULO WOS - SCOPUS AUTOR

Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases

ACS CENTRAL SCIENCE 2022 ARTÍCULO WOS - SCOPUS AUTOR

Constrained iterative Hirshfeld charges: A variational approach

JOURNAL OF CHEMICAL PHYSICS 2022 ARTÍCULO WOS - SCOPUS AUTOR

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 2022 ARTÍCULO WOS - SCOPUS AUTOR

Carbon Dioxide Fixation in RuBisCO Is Protonation-State-Dependent and Irreversible

ACS CATALYSIS 2022 ARTÍCULO WOS - SCOPUS AUTOR

Ene-adducts from 1,4-dihydropyridines and alpha,beta-unsaturated nitriles: asynchronous transition states displaying aromatic features

ORGANIC & BIOMOLECULAR CHEMISTRY 2022 ARTÍCULO WOS - SCOPUS AUTOR

Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiency

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 2021 ARTÍCULO WOS - SCOPUS AUTOR

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

JOURNAL OF COMPUTATIONAL CHEMISTRY 2021 ARTÍCULO WOS - SCOPUS AUTOR

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING 2021 ARTÍCULO WOS - SCOPUS AUTOR

Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

JOURNAL OF PHYSICAL CHEMISTRY A 2020 ARTÍCULO WOS - SCOPUS AUTOR

SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 2020 ARTÍCULO WOS - SCOPUS AUTOR

DFT benchmark study of the O-O bond dissociation energy in peroxides validated with high-level ab initio calculations

THEORETICAL CHEMISTRY ACCOUNTS 2020 ARTÍCULO WOS - SCOPUS AUTOR

Electronic structure benchmark calculations of CO(2) fixing elementary chemical steps in RuBisCO using the projector-based embedding approach

JOURNAL OF COMPUTATIONAL CHEMISTRY 2020 ARTÍCULO WOS - SCOPUS AUTOR

High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride

MOLECULAR ASTROPHYSICS 2020 ARTÍCULO EMERGENTE - SCOPUS AUTOR

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions

JOURNAL OF COMPUTATIONAL CHEMISTRY 2019 ARTÍCULO WOS - SCOPUS AUTOR

Conformational sampling and polarization of Asp26 in pK a calculations of thioredoxin

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 2019 ARTÍCULO WOS - SCOPUS AUTOR

Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO2-Binding Potential of Reductases

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2019 ARTÍCULO WOS - SCOPUS AUTOR

Four amino acids define the CO2 binding pocket of enoyl-CoA carboxylases/reductases

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 2019 ARTÍCULO WOS - SCOPUS AUTOR

Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots

JOURNAL OF CHEMICAL PHYSICS 2018 ARTÍCULO WOS - SCOPUS AUTOR

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

JOURNAL OF PHYSICAL CHEMISTRY A 2018 ARTÍCULO WOS - SCOPUS AUTOR

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges

JOURNAL OF COMPUTATIONAL CHEMISTRY 2018 ARTÍCULO WOS - SCOPUS AUTOR

A systematic electronic structure study of the O-O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical

THEORETICAL CHEMISTRY ACCOUNTS 2018 ARTÍCULO WOS - SCOPUS AUTOR

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

JOURNAL OF CHEMICAL INFORMATION AND MODELING 2018 ARTÍCULO WOS - SCOPUS AUTOR

Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis

JOURNAL OF PHYSICAL CHEMISTRY B 2018 ARTÍCULO WOS - SCOPUS AUTOR

Global and local reactivity descriptors based on quadratic and linear energy models for ,-unsaturated organic compounds

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2018 ARTÍCULO WOS - SCOPUS AUTOR

Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives

CRYSTENGCOMM 2016 ARTÍCULO WOS - SCOPUS COAUTOR

Reaction electronic flux and its role in DNA intramolecular proton transfers

JOURNAL OF MOLECULAR MODELING 2016 ARTÍCULO WOS - SCOPUS AUTOR

An explicit approach to conceptual density functional theory descriptors of arbitrary order

CHEMICAL PHYSICS LETTERS 2016 ARTÍCULO WOS - SCOPUS AUTOR

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2016 ARTÍCULO WOS - SCOPUS AUTOR

The local response of global descriptors

THEORETICAL CHEMISTRY ACCOUNTS 2016 ARTÍCULO WOS - SCOPUS AUTOR

Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1

JOURNAL OF PHYSICAL CHEMISTRY B 2016 ARTÍCULO WOS - SCOPUS AUTOR

Charge separation and isolation in strong water droplet impacts

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2015 ARTÍCULO WOS - SCOPUS AUTOR

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 2015 ARTÍCULO WOS - SCOPUS AUTOR

The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

JOURNAL OF PHYSICAL CHEMISTRY B 2014 ARTÍCULO WOS - SCOPUS AUTOR

Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-Pump and EUV-photoelectron Probe spectroscopy

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2014 ARTÍCULO WOS - SCOPUS AUTOR

On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interface

JOURNAL OF MOLECULAR MODELING 2014 ARTÍCULO WOS - SCOPUS AUTOR

Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective

JOURNAL OF PHYSICAL CHEMISTRY A 2012 ARTÍCULO WOS - SCOPUS AUTOR

How Does Pin1 Catalyze the Cis-Trans Propyl Peptide Bond Isomerization? A QM/MM and Mean Reaction Force Study

THE JOURNAL OF PHYSICAL CHEMISTRY 2012 ARTÍCULO AUTOR