Computational Biology Chemistry & Gastronomy

We are interested in the study of the chemical properties of small (bio)organic molecules and their implication in molecular recognition and binding with macromolecular targets. Emphasis is made in understanding the molecular determinants of biomolecular association, the relationships between structure and biological function, and the design of novel bioactive compounds, especially regarding the application in drug discovery. This is accomplished by using the tools afforded by theoretical and computational methods of quantum chemistry, classical simulations and molecular modeling. However, our research also comprises the development of novel methodologies for the study of molecular recognition and drug design.

Computational Chemistry

Our interest here is to examine the chemical properties of molecules to understand their propensity to participate in reactive processes and to form noncovalent interactions. In this context, we are interested in the chemical reactivity of small compounds that can be used as reduced models of biomolecular systems, as well as to the influence exerted by the environment on the modulation of chemical reactivity. We are also interested in the mechanistic events that dictate the outcome of complex reactions.

Computational Biology

Our aim is to translate the knowledge about the properties of molecules to the interaction with macromolecular targets and the regulation of the biological response. This interest has been focused on the development of multitarget compounds targeting neurodegenerative diseases. Another area of interest has been the role of the truncated hemoglobin N from M. tuberculosis, which plays a key role in eliminating nitric oxide, thus contributing to the survival of the bacillus…

Computational Gastronomy

Computational gastronomy is an emerging discipline placed at the data analytics–gastronomy interface. Two projects are currently being developed within this field: CC-Cuina (Culinary Corpora Comparison) and Appetit. CC-Cuina analyzes ingredients, techniques and the relationship between them in culinary recipes applying information extraction, natural language processing and network analysis techniques. Classification of ingredients and techniques as…

Academic

Our academic collaborations involve groups from different departments of the Faculty of Pharmacy and Food Science to different research group around the world.

Industry

The collaborations with the industries involve pharmaceutical, energy and food science, which is a demonstration of the diversity of our research group.

1 Feb

Welcome to our HPCEuropa3 visitors!

We are very happy to welcome different visitors to our group who will carry out different projects during the following months, within the HPCEuropa3 program. More specifically: Dr. Rhys Evans, Postdoctoral researcher from University College of London (UCL) that will be performing, together with Prof. Carolina Estarellas a project related to the estimation of absolute…

28 Dec

Carol Estarellas and Toni Viayna participated in the IBC 2021

Last 28th of December, our group members, Carol Estarellas and Toni Viayna, virtually participated as guest speakers in the International Bioinformatics Conference 2021 (IBC’2021) organised by Moroccan Society of Bioinformatics and Laboratory of Innovative Technologies and took place in the Kenzi Solazur Hotel in Tangier (Morocco). The conference was chaired by Prof. Amal Maurady, who is…

23 Nov

Toni Viayna participated in a teaching exchange at the University of Bari

Our group member, Antonio Viayna has participated in the Teaching Erasmus + initiative, that permits professors to visit other universities and participate in the lessons. In this case, Antonio was from 16th to 23rd of November of 2021 in the Università degli studi di Bari Aldo Moro, participating in different courses of our collaborator Prof.…

F. Javier Luque