Jan 2016: Pri's paper accepted in BJ. Congratulations! Dec 2015: Xubo's paper published in BJ. Congratulations! Oct 2015: Mike and Pri's review article published in ABBS. Congratulations! Oct 2015: Pri and Abdallah's paper published in PLoS Conput Biol. Congratulations!

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

We have potential openings for upto two postdoctoral fellows to work on (1) computational structural biology and (2) biophysical and cell assays of protein-ligand interactions. Interested applicants may contact Dr Gorfe with a detailed CV and statement of research interests. We also accept applications from graduate and undergraduate students for thesis or summer research

Major support