Our research traverses from genomes to small molecules integrating systems, structural and computational pharmacology as well as chemo- and bioinformatics. Our work is divided into four interconnected but independent axes within which we combine the development and use of innovative computational methods with experimentally validation. Namely: 1. The reconstruction and simulation of metabolic networks; 2. The detection of binding-site structural similarities; 3. Simulation of dynamic aspects of protein function; and 4. The development of docking algorithms.
Website: https://nrglab.github.io
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