Given the demonstrated utility of coarse-grained modeling and simulations approaches in studying protein structure and dynamics, developing methods that allow experimental observables to be directly recovered from coarse-grained models is of great importance. In this work, we develop one such method that enables protein backbone chemical shifts (1HN, 1Hα, 13Cα, 13C, 13Cβ, and 15N) to be predict...

Environmentally friendly, polyacrylic-based polyurethane dispersion (PUD) was synthesised using various molar ratios of polycaprolactone, dimethylolpropionic acid and tetramethyl xylene diisocyanate. Synthesis was carried out in flowing nitrogen atmosphere. The PUD’s preparations are free of NMP (n-methyl pyrrolidone), a toxic processing solvent generally used during the preparation of PUD’s. T...

Growth factor receptor-bound protein 2 (Grb2) is a small adapter protein composed of a single SH2 domain flanked by two SH3 domains. The N-terminal SH3 (nSH3) domain of Grb2 binds a proline-rich region present in the guanine nucleotide releasing factor, son of sevenless (Sos). Using NMR relaxation dispersion and chemical shift analysis methods, we investigated the conformational change of the S...

The dimer of trans-N-methylacetamide serves as a simple model for hydrogen bonds in peptides, free of any backbone distortions. Its preferred structures represent benchmark systems for an accurate quantum chemical description of protein interactions. The trimer allows for either two linear or three strained hydrogen bonds, with the former being the only structural motif considered so far in the...

Analytical technologies are currently in demand for Homeland Defense applications. Domestic preparedness requires a wide array of detection capabilities for a range of potential attack scenarios. For example, a single location could be attacked by planting an explosives package, carrying an explosive on a person, releasing a chemical/bacterial dispersion into the air supply, releasing a chemica...

We review the existing weak-coupling results on the thermodynamic potential of deconfined QCD at small and large quark chemical potential and compare with results from lattice gauge theory as well as the exactly solvable case of large-N f QCD. We also discuss the new analytical results on non-Fermi-liquid effects in entropy and specific heat as well as in dispersion laws of quark quasiparticles...

We review the existing weak-coupling results on the thermodynamic potential of deconfined QCD at small and large quark chemical potential and compare with results from lattice gauge theory as well as the exactly solvable case of large-N f QCD. We also discuss the new analytical results on non-Fermi-liquid effects in entropy and specific heat as well as in dispersion laws of quark quasiparticles...

We test the quark mass dependence implemented in the quasiparticle dispersion relations of our quasiparticle model for the QCD equation of state by comparing with recently available lattice QCD data near Tc employing almost physical quark masses. In addition, we emphasize the capability of our model to successfully describe lattice QCD results for imaginary chemical potential and to analyticall...

Long-term goals for this project include deployment of mass spectrometers on network class autonomous underwater vehicles (AUVs) for in-situ detection, quantification and mapping of both volatile and non-volatile species in the water column. Ultimately we envision adaptation of our instruments as self-directed, true panoramic chemical sensors capable of, e.g., tracing dispersion of chemicals fr...