JOSE ANGEL MARTINEZ-GONZALEZ

About

I received my PhD at the University of La Rioja (UR), working in the reaction mechanism and kinetics of hepatitis C virus NS3/NS4A protease, applying several theoretical approaches (Quantum Mechanics/Molecular Mechanics, Variational Transition State Theory, Ligand Binding, …). In January 2014, I moved to University Autonomous of Barcelona, as a Postdoctoral researcher, working in the amorphization of silica family derivatives (for example, Forsterite, Olivine, …) and their electronic characterization. In May 2016, I obtained a project grant from the University of KwaZulu-Natal, Durban (South Africa); where I was working in improving theoretical methodologies for the study of enzymatic reaction mechanism. In September 2016, I could start working with Prof Gowen on the ERC-Biowater project working on both experimental and computational water-biomaterial interfaces. I oversaw the theoretical simulations in collaboration with Prof English. Also, I codirected an experimental thesis focuses on the interpretation and development of analytical models using IR spectra. In 2019, I obtained a Marie Skłodowska Curie Fellow to continue studying the water-material interfaces, using a combination of neutron techniques and simulations. From April 2020 to August 2021 I was working with Prof Colmenero and Prof Alvarez at Donostia International Physics Center, where I continue with the combination of experimental neutron techniques with simulations. In Septeber 2021, I obtain a position as Lecturer at University CEU San Pablo, where I incorporate at Prof García-Alvarado Group working into the development of batteries. During my career, I acquired an interdisciplinary experience in many aspects of chemistry, biology and material science working on different topics and institutions. I have published 16 papers in peer-review journals (1 more in review, and four in preparation) and have 12 oral contributions and 17 posters in different conferences. Also, I have attracted funding to develop personal ideas (9 projects years, secure founding ~1000000 € and 290 khr of computational time). Besides, I am very actively involved in outreach, public engagement (5 projects, secured founding ~20000 €) and leadership activities to bring chemistry closer to society and guide the development of the next generation of scientist.

Work

Universidad CEU San Pablo
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Profesor Colaborador Doctor

Spain

Donostia International Physics Center
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Postdoctoral Fellow

Spain

Science and Technology Facilities Council
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Rutherford International Fellow

United Kingdom of Great Britain and Northern Ireland

University College Dublin
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Post Doctoral Researcher

Ireland

University of KwaZulu-Natal
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Postdoctoral Fellowship

South Africa

Universitat Autònoma de Barcelona Facultat de Ciències
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Post-Doctoral Researcher

Spain

Universidad de la Rioja
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PhD Student

Spain

Education

Universidad de la Rioja
Spain

PhD. Thesis

Universidad de la Rioja
Spain

Certificate of Advanced Studies in Chemistry

Universidad de la Rioja
Spain

Aptitude Certificate for High School Teaching

Universidad de la Rioja
Spain

B. Sc Chemistry

Publications

Coherency spectral analysis of interfacial water at TiO2 surfaces

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Molecular Simulation

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Collective dynamics and self-motions in the van der Waals liquid tetrahydrofuran from meso- to inter-molecular scales disentangled by neutron spectroscopy with polarization analysis

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The Journal of Chemical Physics

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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

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International Journal of Molecular Sciences

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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

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International Journal of Molecular Sciences

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Molecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations

Published by

Molecular Simulation

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Interfacial water morphology in hydrated melanin

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Soft Matter

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Interfacial water morphology in hydrated melanin

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Soft Matter

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Multidisciplinary study on the hydrogelation of the digold(i) complex [{Au(9N-adeninate)}2(μ-dmpe)]: optical, rheological, and quasi-elastic neutron scattering perspectives

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Inorganic Chemistry Frontiers

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Infrared spectra and density of states at the interface between water and protein: Insights from classical molecular dynamics

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Chemical Physics Letters

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Near‐infrared multivariate model transfer for quantification of different hydrogen bonding species in aqueous systems

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Journal of Chemometrics

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Correction: Feasibility of attenuated total reflection-fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR) to predict protein adhesion on polymeric surfaces

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The Analyst

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Feasibility of attenuated total reflection-fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR) to predict protein adhesion on polymeric surfaces

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The Analyst

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Multiscale Computational Simulation of Amorphous Silicates’ Structural, Dielectric, and Vibrational Spectroscopic Properties

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Minerals

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Multiscale Computational Simulation of Amorphous Silicates’ Structural, Dielectric, and Vibrational Spectroscopic Properties

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Minerals

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Multi-Scale Computational Simulation of Amorphous Silicates. Structural, Dielectric and Vibrational Spectroscopic Properties

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other

Predictive modelling of the water contact angle of surfaces using attenuated total reflection – Fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR)

Published by

The Analyst

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Predictive modelling of water contact angle of surfaces using Attenuated Total Reflection - Fourier Transform Infrared (ATR-FTIR) chemical imaging and Partial Least Squares Regression (PLSR)

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Analyst

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Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

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AIP Advances

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Can attenuated total internal reflection-Fourier transform infrared be used to understand the interaction between polymers and water? A hyperspectral imaging study

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Journal of Spectral Imaging

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Erratum: Can attenuated total internal reflection-Fourier transform infrared be used to understand the interaction between polymers and water? A hyperspectral imaging study

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Journal of Spectral Imaging

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EXPLORING THE EFFECT OF ATTENUATED TOTAL REFLECTION FOURIER TRANSFORM INFRARED (ATR-FTIR) CRYSTAL PRESSURE ON IR SPECTRA OF THE WATER-POLYMER INTERFACE OF HYDROPHOBIC POLYMERS

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BIOSYSTEMS AND FOOD ENGINEERING RESEARCH REVIEW 21

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Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease

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Chemical Physics Letters

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Relevance of silicate surface morphology in interstellar H<inf>2</inf> formation. Insights from quantum chemical calculations

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Monthly Notices of the Royal Astronomical Society

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Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

Published by

ACS Catalysis

Summary

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Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

Published by

ACS Catalysis

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