Structural BioInformatics


Principal Investigator: Sandor Vajda

The focus of this laboratory is the development and application of computational tools for the analysis of protein structure and protein-ligand interactions. Some of the particular problems we currently study are the evaluation of binding free energy in protein-protein complexes, development of efficient docking algorithms, computational solvent mapping of proteins using molecular probes to identify the most favorable binding positions, method development for fragment-based drug design, construction of an enzyme binding site database, and improving the prediction of protein active sites by homology modeling.