Current projects:

– Analysis by computational simulation of enzymatic reactions catalyzed by enzymes of biomedical interest. Design of specific inhibitors. Cohesin: Analysis of the molecular interactions among the protein components of the cohesin ring and the interaction of the protein complex with DNA. Carbapenemases: Dynamic simulation of the interaction of bacterial carbapenemases (VIM-2, KPC-2, OXA-48) with substrates and known inhibitors.

– Development of a new and efficient drug design system based on computational dynamic simulation of macromolecular structures. Based on the analysis of enzyme active centers, the method developed by our group consists of simulating these protein structures through molecular dynamics for several hundred nanoseconds, selecting different representative structures and filtering a database of 3D compounds for each one of them. Used for the design of new carbapenemases inhibitors and the design of specific inhibitors as antitumor drugs.

– Development of efficient methods for calculating paths of minimum or maximum parameter values (e.g., minimum energy paths) through surfaces of any number of dimensions.