Gorfe Research Group

Our Group uses computer simulation approaches to study biomedically relevant biological systems, with emphasis on the following topics: spatiotemporal membrane-organization of cell signaling components, membrane permeation, membrane-organized signaling complexes, interfacial interactions, allostery in surface-bound protein complexes, and drug design. These studies are driven by the need to understand and exploit the principles of specificity in cell signaling and molecular transport, and the opportunity created by the advent of petaflop computational resources coupled with major progresses in coarse-grained modeling. These resources will enable us to simulate processes and systems in a wide range of time and length scales, so that normal and aberrant properties of protein-protein and protein-membrane complexes can be studied at the atomic, molecular and supramolecular levels of detail. The results from such studies will shed light on, for exmaple, the basis of allosteric communication in signaling complexes and molecular recognition. To this end, we develop and apply a variety of computational techniques, including classical and advanced molecular and Brownian dynamics simulations, structural bioinformatics, and binding free energy calculations.

Resources

Our lab currently has a 384-core Linux Cluster, a high-end (48GB) workstation dedicated for visualization of large trajectory files, and six 8-core Dell workstations. We also have access to the TeraGrid (especially TACC).