Super resolution microscopy by compressive sensing


Recent methodological advances admit optical imaging of subcellular structures with resolution that is below the diffraction limit. In a typical application, fluorescent labels are chemically attached to the structure to be imaged at very high density, often disrupting the process to be studied or even killing the cell.

Rationalizing GPCR Function with Molecular Simulation


The G-protein coupled receptors (GPCRs) are an enormous superfamily of transmembrane signaling proteins, comprising some 800 members. GPCRs are found in every imaginable physiological context, from vision, to immune response, to taste and smell, to the nervous system. It is estimated that the GPCRs account for the targets of nearly half of the drugs presently on the market, making them perhaps the most pharmacologically interesting protein family.

Bilayer structure and dynamics


A major outstanding challenge is to connect experimental observables—which are often indirectly related to membrane structure—with a microscopic model of the membrane. Over the microsecond timescale of a conventional molecular dynamics simulation a lipid explores roughly 1 nm2 of membrane area. In order to study immiscible liquid bilayer phases in the computer, which demands observation of lipid dynamics on at least 10 microsecond timescales for typical simulation lengthscales, we have been awarded a grant of time on the Anton machine. Anton is a special purpose supercomputer designed and built for molecular dynamics calculations by D.E. Shaw Research and housed and maintained by the Pittsburgh Supercomputer. Our calculations aim to uncover the experimental signatures of liquid-liquid phase separation in ternary bilayer mixtures.