May 2015: Cover image in Proteins. Congratulations, Pri! Apirl 2015: Welcome to our new colleagues Amit Gupta and Suparna Sarkar!

Allosteric interaction of potential K-Ras inhibitor Drug Design
Ras self-assembely in raft membraneRas Nanoclustering
Ras membrane interaction Protein-Membrane Interactions
Development of Ras inhibitors Drug Discovery
Effects of Ras and cholesterol concentrations on nanocluster propertiesRas Nanoclustering
pMD-membrane: A method for ligand binding site identificationDrug Discovery
Confocal imaging and FCS analysis of Ras in cellsRas Aggregation
Determination of ligand-binding preference to allosteric sitesMethods Development
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Aiming at new treatment modalities for unsolved health challenges, our laboratory combines computer simulations with cell biology and biophysical experiments to study the basic principles of bio-molecular function. These include such key cellular phenomena as organization of cell signaling components, interfacial interactions and allostery. Our studies encompass the atomic, molecular and supra-molecular levels of detail, with our primary current focus being the Ras family of lipid-modified enzymes that regulate a variety of cell signaling pathways. We work towards elucidating how dynamics and lateral distribution of Ras and related G-proteins on membrane surfaces regulate signaling events, and leverage insights from our basic research to design novel anti-cancer drugs. Other interests of the group include membrane biophysics, transient signaling complexes, and partitioning of specific drugs into membranes.

Recent Publications

  1. Prakash P, Sayyed-Ahmad A and Gorfe AA, "pMD-membrane: A method for ligand binding site identification in membrane-bound proteins", PLoS Comput Biol 2015, 11(10): e1004469.
  2. McCarthy M, Prakash P and Gorfe AA "Computational Allosteric Ligand Binding Site Identification on Ras Proteins" Acta Biochim Biophys Sin, 2015, 1–8.
  3. Prakash P, Hancock JF and Gorfe AA "Binding hotspots on K-Ras: Consensus ligand binding sites and other reactive regions from probe-based molecular dynamics analysis" Proteins 2015, 83(5): 898-909
  4. Li H and Gorfe AA "Membrane remodeling by surface-bound protein aggregates: Insights from coarse-grained molecular dynamics simulations" The Journal of Physical Chemistry Letters, 2014, 5(8): 1457-1462
  5. Hocker HJ, Maharaj N and Gorfe AA "LIBSA - Method for the determination of ligand-binding preference to allosteric sites on receptor ensembles" Journal of Chemical Information and Modeling, 2014, 24;54(2):530-538.
  6. Prakash P and Gorfe AA "Lessons from computer simulations of Ras proteins in solution and in membrane" BBA-General Subjects, 2013, 1830(110): 5211-5218

Open positions

Open positions for postdoctoral fellows and graduate students will be available from time to time, and we are always happy to review applications from qualified individuals. Interested applicants may contact Dr Gorfe at anytime. Postdocs: please send a detailed CV and statement of research interests; Graduate and undergraduate students: please send CV or stop by our lab.

Major support