computational chemistry

real applications for resolving real problems 


Fighting the virus with supercomputers

I am proud of collaborating with Prof. Cristina Risco Cell Structure Lab at the National Centre for Biotechnology (CNB), which is a research centre that forms part of CSIC, based on Madrid. We are now working together to find a molecule able to efficiently halt virus infection in cells.

CV, experience and interests


PhD in Computational Chemistry, Master in Integrated Management of Environment & Quality, Master in Theoretical and Computational Chemistry, Master in Teaching in Secondary Schools.


We are improving our knowledge on basic chemical reactions that govern the most basic biochemical reactions as well as novel materials with enhanced optical properties and catalysis. We are working for finding new antiviral, antitumoral and antiinflamatory drugs with clinical groups.


One is a textbook with the basic theory hidden behind DFT approaches, we don’t hurry up. Available in Amazon.
The other is a collection of 40 short stories, which is also in Amazon and free by clicking here.

40 nano cuentos


Student of History of Art degree and random photographer around the world: USA, Japan, Chile, Europe…


PhD in Computational Chemistry by Universidad de Murcia. After 7 years as posdoc in Belgium, France and Spain, I became a Scientist at UCAM early 2015


Over 80 papers published on top journals as Nature, AngewandteJACS, Accounts, Chem Sci, Chem Comm... I am the corresponding author in most of them


Professor-in-charge for all Organic Chemistry subjects in the Pharmacy degree at UCAM, as well as in Master and PhD courses in Medicine and Nutrition

Faculty of Pharmacy

A few things we’re great at

There is not an “Universal” approach able to assess all chemical problems we deal with, but we know how to design computational workflows that lead to highly accurate predictions


A very fast approach for resolving the chemical puzzle by merging large systems (i.e. proteins or DNA) with small molecules (ligands). These methods are flexible enough to be adapted to other cases. It is worth giving a chance.


Screen large libraries of compounds with thousands of entries in the blink of an eye. Our own home-developed code is accelerated by GPU. You have your own library, great; but if not, great too. We will desing one for you.


Forget the static picture of a molecule sketeched in your paper, chemistry is dynamic! GROMACS, Desmond, NAMD… but first, let us have a look at your molecules to swithch the molecular clock on for a few nonoseconds.


There is scientific life beyond B3LYP!!! We have been using QM and QMMM methods for years: ORCA, Gaussian, ADF, Jaguar… Sure, none has a magical button so that each problem needs its specific solution. We can do it together.


Several of our contributions have been highlighted in the cover of their issues,  which stands for the very positive welcomed by reviewers/editors and their impact on the field

Full list of publications

Theoretical methods can be used to propose
new platinum-based drugs that are more selective.


Electric fields seem to be a plausible tool to introduce selective mutations in DNA.


Excited states govern the activation of drugs upon radiation. Simulations helps to catch them.

Fields may destroy DNA

Amplitude, direction and time of the pulse can be tuned. It is crucial to correctly combine them.

DNA is complex

Models should be as simple as it can be, but not simpler: stacking and H-bonds need to be there.

Guanine quadruplex

There are more than base pairs and phosphate groups: telomeres can be mutated too.


Pt–catalysed hydrosilylation reaction is a fundamental transformation. Here we modelled and use experiments to show the hydroaddition of alkynes 

Virtual Screening

We present a novel code for 3D shape and pharmacophore searches in large libraries. Free code to everyone!

Proton transfer

One of our first works with a focus on the possible linkf between mutations and tautomeric equilibria in NDA

Numbers at a glance

of presented proyects
funded at first national
& international call

of our time is
devoted to research,
30% for teaching

of submitted papers
accepted by the first
targeted journal


Total of citation

reviewed papers

Our network

Borders between theoretical and experimental scientist can and must be crossed. We are very proud of collaborating with great scientists who are references in their fields as well as with junior researchers

Denis Jacquemin

Université de Nantes

Application of refined DFT & TD-DFT calculations 

Adèle Laurent

Université de Nantes

Hybrid schemes for simulating biosystems

María Contel

University of New York

Experimental techniques in drug delivery

Cristina Risco


Biological assessments of novel antivirals

Javier Cerezo

U. Autónoma de Madrid

Applications of QM and MD calculations in complex systems

Alberto Requena

Universidad de Murcia

A wide knowledge in physical and chemical theories

José Zúñiga

Universidad de Murcia

Advanced theoretical development

José Ruiz

Universidad de Murcia

Experimental synthesis of metallodrugs

Andrea Melchior

Univesité di Udine

Simulations of novel compounds with metallic centres 

Julia Contreras

La Sorbonne

Non-covalent analysis by reduced gradients

Jihène Jerbi

Universität de Tüebingen

New biological problems including enzymatic reactions

Teresa Coronado

Universidad de Murcia

Experimental biology and analysis by microscopy

Jorge de la Peña-García


A key support to make calculations run.

Antonio Leyva

CSIC, Valencia

Catalysis and biological activity of nanoclusters

Rodolfo Gómez

Musculoskeletal Pathology Group

new drugs to treat major musculoskeletal disorders

Our supporters

Our partners makes the difference, are you willing to help us?

Contact me