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.

20 May

JOURNAL OF CHEMICAL INFORMATION AND MODELLING FORTHCOMING ISSUE COVER

Javier Vázquez and F. Javier Luque, recent publication in Journal of Chemical Information and Modeling, in collaboration with Tiziana Ginex, Albert Herrero, Christophe Morisseau and Bruce D. Hammock, entitled “Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits” has been selected by the editor as the…

5 May

PROF. DARIO ESTRIN VISIT

Last 5th of May, the members of CBCG group, had the pleasure to recieve the visit of Prof. Dario Estrin, from Universidad de Buenos Aires (UBA). He actually is a Full Professor in the Inorganic, Analytical and Physical Chemistry Department of the UBA. A great part of his research is concentrated in developing and applying computational…

13 Mar

Welcome Fajar!

Welcome to Fajar Ramadhitya Putera, who is an Erasmus Mundus Master student, that will be in the group with us until September. We hope that you have a fruitful and nice stay!