Matthew R. Hartings

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The conformations of unsolvated Ac-K(AGG)(5)+H(+) and Ac-(AGG)(5)K+H(+) peptides (Ac = acetyl, A = alanine, G = glycine, and K = lysine) have been examined by ion mobility measurements over a wide temperature range (150-410 K). The Ac-K(AGG)(5)+H(+) peptide remains a globule (a compact, roughly spherical structure) over the entire temperature range, while(More)
Ion mobility measurements and molecular dynamics simulations were performed for unsolvated A4G7A4 + H+ and Ac-A4G7A4 + H+ (Ac = acetyl, A = alanine, G = glycine) peptides. As expected, A4G7A4 + H+ adopts a globular conformation (a compact, random-looking, three-dimensional structure) over the entire temperature range examined (100-410 K). Ac-A4G7A4 + H+ on(More)
We present an evolutionary method for finding the low-energy conformations of polypeptides. The application, called FOLDAWAY,is based on a generic framework and uses several evolutionary operators as well as local optimization to navigate the complex energy landscape of polypeptides. It maintains two complementary representations of the structures and uses(More)
We report a quantitative theoretical analysis of long-range electron transfer through sensitizer wires bound in the active-site channel of cytochrome P450cam. Each sensitizer wire consists of a substrate group with high binding affinity for the enzyme active site connected to a ruthenium-diimine through a bridging aliphatic or aromatic chain. Experiments(More)
The science of palladium gained fame beyond the industrial and chemical communities in 2010, when Richard Heck, Ei-ichi Negishi and Akira Suzuki received the Nobel Prize in recognition of their development of palladium-catalysed carbon–carbon bond formation. Their reactions, and the many similar ones that they inspired, have had a profound impact on the way(More)
Melittin is a toxic, amphipathic peptide that rearranges from a random coil in solution to a helical structure upon binding to cell membranes or lipid vesicles. We have found that mutation of the valine at position five of the peptide to a phenylalanine or 3-nitrotyrosine induces aggregation and helix formation at low concentrations (20-80 microM).(More)
We describe a broadly tunable, cw optical parametric oscillator (OPO) based on periodically poled lithium niobate. The OPO can be tuned over a broad region in the mid IR (2900-3100 cm(-1)) covering the important C-H stretch region while a high spectral resolution (<0.1 cm(-1)) is maintained. The OPO is the light source for a field-portable photoacoustic(More)
To expand the chemical capabilities of 3D printed structures generated from commercial thermoplastic printers, we have produced and printed polymer filaments that contain inorganic nanoparticles. TiO2 was dispersed into acrylonitrile butadiene styrene (ABS) and extruded into filaments with 1.75 mm diameters. We produced filaments with TiO2 compositions of(More)
A technique was developed for preparing a novel material that consists of gold nanoparticles trapped within a fiber of unfolded proteins. These fibers are made in an aqueous solution that contains HAuCl4 and the protein, bovine serum albumin (BSA). By changing the ratio of gold to BSA in solution, two different types of outcomes are observed. At lower gold(More)