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MOTIVATION Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without a range of ligands. At the same time, advances in performance(More)
The interaction of a class of oxonol dyes with sonicated phospholipid vesicles was followed optically. The spectra of vesicle-associated dyes resemble those found for the dyes in organic solvents, indicating that the oxonols occupy a hydrophobic region of the membrane. At equilibrium the affinity of the oxonols for the vesicles depends on the structure of(More)
Partitioning properties of transmembrane (TM) polypeptide segments directly determine membrane protein folding, stability, and function, and their understanding is vital for rational design of membrane active peptides. However, direct determination of water-to-bilayer transfer of TM peptides has proved difficult. Experimentally, sufficiently hydrophobic(More)
OBJECTIVE In vitro evidence suggests insulin glargine promotes tumors; observational human studies are conflicting. We aimed to expand understanding of this potential treatment risk. RESEARCH DESIGN AND METHODS This retrospective cohort study of type 2 diabetic patients >68 years old used Medicare inpatient, outpatient (2003-2008), and prescription data(More)
The efficiency of stem cell transplantation is limited by low cell retention. Intracoronary (IC) delivery is convenient and widely used but exhibits particularly low cell retention rates. We sought to improve IC cell retention by magnetic targeting. Rat cardiosphere-derived cells labeled with iron microspheres were injected into the left ventricular cavity(More)
The direct synthesis of bis]3-phenyl-5-oxoisoxazol-4-yl]pentamethineoxonol, which is shown to be the fluorescent probe OX-V (formerly MC-V), is described. The emission lifetime (0.9 +/- 0.1 ns) and the spectral properties of this dye in a number of systems are presented as well as the relative polarizations associated with the transition moments of the(More)
Bacteriorhodopsin and rhodopsin crystal structures were used as templates to build structural models of the mouse and human serotonin (5-HT)-2B receptors (5-HT(2B)Rs). Serotonin was docked to the receptors, and the amino acids predicted to participate to its binding were subjected to mutagenesis. 5-HT binding affinity and 5-HT-induced inositol triphosphate(More)