The University of Texas Health Science Center at Houston
McGovern Medical School
Department of Integrative Biology and Pharmacology
A major interest of our lab is to understand the thermodynamic principles of specificity in cell signaling and molecular transport by means of computational and theoretical techniques. The advent of petaflop computational resources and the fast-paced progress in coarse-grained modeling create unprecedented opportunities for simulating processes that span a vast range of time and length scales, such as cell signaling and molecular transport. These computational studies will allow us to investigate normal and aberrant properties of protein-protein and protein-membrane complexes in atomic detail. Other areas of interest include the basis of allosteric communication in signaling complexes, enzyme catalysis, molecular recognition and drug design. We develop and apply a variety of computational techniques, including classical and advanced molecular and Brownian dynamics simulations, structural bioinformatics, binding free energy calculations and related methods. Results from these studies will be the engines of new concepts and hypotheses to drive discovery efforts and experimental work.
Current projects include the spatiotemporal membrane organization of Ras proteins and their reaction partners, the driving forces for the membrane translocation of positively charged proteins and peptides, identification of novel allosteric sites in proteins and characterization of the communication between those sites. These projects are carried out in close collaboration with experimental labs.
A tutorial in my laboratory would provide experience with modern techniques in biomolecular simulations, including molecular dynamics and Brownian dynamics simulations; structure based drug design; structural bioinformatics; continuum electrostatics and theoretical approaches for investigating the thermodynamic principles underlying the assembly and function of supramolecular complexes.
Education & Training
Ph.D. - University of Zurich - 2003