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.

10 May

Fran and Mireia at the X Festa de la Ciència

Mireia and Fran participated in the X Festa de la Ciència organized by the Universitat de Barcelona with a hands-on session entitled “Tècniques computacionals per entendre el funcionament de molècules.” They showed several movies that illustrated the function of biomolecular systems, and an exercise about docking of ligands in proteins. It attracted the interest of…

8 May

CBDD GROUP TECHNICAL MEETING 2024

On May 8th, ate the Torribera Campus, we held our periodic meeting with our colleagues who are part of the Computational Biology and Drug Design (CBDD) group. During the first part of the meeting, we conducted a technical session focused on the enhanced technique of Metadynamics. This consisted of an initial theoretical talk by Rhys…

26 Apr

4th MMCS: Harnessing the Power of New Drug Modalities

Aitor and Salomé participated in the 4th Molecules Medicinal Chemistry Symposium. Aitor contributed a short talk about the binding mode of the fusion peptide inhibitors VF57, and Salomé presented a poster reporting the molecular basis of the selective transport of cholesterol and related analogs in NPC1L1.

F. Javier Luque

Welcome

Academic

Industry

Fran and Mireia at the X Festa de la Ciència

CBDD GROUP TECHNICAL MEETING 2024

4th MMCS: Harnessing the Power of New Drug Modalities