Sandor Vajda

I used to be a mathematician interested in differential equations and optimization methods, but during the last twelve years the focus of my research has been on the development of mathematical and computational tools for macromolecular modeling, and the application of these methods to the analysis of receptor-ligand interactions, conformational analysis of polypeptides and proteins, protein design, and structure determination by homology modeling. I am particularly interested in docking proteins and small ligands to proteins, and in developing empirical potentials approximating the free energy. Such potentials are needed for distinguishing near-native structures from wrong models (i.e., non-native docked conformations or misfolded proteins). Once adequate potentials will be available, I hope to spend more time on developing optimization methods for docking and protein structure refinement. – Sandor