Research interests

  • Quantum mechanical investigations of mechanisms, reactivity, and selectivity.
  • Asymmetric catalysis.
  • Analysis of non-covalent interactions (NCI): hydrogen bonds, halogen bond, chalcogen and pnictogen interactions.
  • Molecular Dynamic simulations involving the interactions between protein kinases and different ligands.

I have been actively working in research for the past thirteen years focusing on Theoretical & Computational Chemistry. I have had extensive experience during my PhD within the context of gas phase and solvent reactions involving singly- and doubly- charged metal ions, modelling of organic reactions, catalyzed and non-catalyzed and calculation of V-UV spectra. After my PhD I have worked in highly fundamental topics such as reactivity, mechanisms of reaction, weak interactions, chiral discrimination, aromaticity, and hydrogen bonds. I have had the opportunity to work in some of the best international groups in the area, and this has been reflected in very important and high impact publications with a total of 48 peer-review publications, and a book chapter. Of these, I am senior author in 26 reflecting contribution to the research published and developed. I have been cited 585 times, h-index of 15 (Scopus 2017). The diversity and importance of these publications, including high impact journals such ChemComm., J. Chem. Theory Comp., and Chem. Eur. J., reflect not only my detailed knowledge of each field, but also my capacity for changing fields to broaden my training with successfully results. It is clear that my work crosses traditional disciplinary boundaries.

I have expertise in modelling organic reactions; specifically I am working actively on the design of nucleophilic asymmetric catalysts, developing small metal-free molecules capable of catalysing chemical reaction. That involves optimising structures and obtaining the energy profiles of the different reactions under study. Besides, I study the structural parameters responsible for the asymmetric induction.

During my first postdoc (CSIC), I was involved within theoretical study of the nature of hydrogen bonds and other weak interactions such as chalcogen or pnicogen bonds, and their implications in chemical and biological systems by means of MO calculations and the analysis of the electron density. I am currently involved in both topics.

After that I moved into molecular modelling field in the computational study of the interactions between guanidinium-like aromatic derivatives and kinases, both at a micro (guanidinium-aromatic bases interactions) and a macro level (docking and MD). I am currently involved in the development of more selective anticancer therapeutics by studying the targeting of the RAF/MEK kinases pathway and exploring the biochemical implications of this pathway disruption by designing, using computational molecular modelling techniques.