Autofit and the spectrum of eugenol

The rotational spectrum of eugenol, the primary constituent in clove oil, was obtained via chirped-pulse Fourier transform microwave spectroscopy from 3-8 GHz in a supersonic expansion on a sample that was extracted from cloves via steam distillation. Ab initio calculations indicate that this molecule possesses several conformers with energies that are only a few hundred wavenumbers above that of the global minimum conformation, due to different relative orientations of the molecule's methoxy and allyl groups. Eugenol's spectrum was analyzed with a new version of the Autofit software that has been designed to run in cluster computing environments. Here we will present the results of this study, including benchmarking results for the new version of Autofit

METHOXYETHANOL, ETHOXYETHANOL, AND SPECTRAL COMPLEXITY

Over the last few years, we have been working to improve the AUTOFIT programfootnote{Seifert, N.A., Finneran, I.A., Perez, C., Zaleski, D.P., Neill, J.L., Steber, A.L., Suenram, R.D., Lesarri, A., Shipman, S.T., Pate, B.H., J. Mol. Spec. 312, 13-21 (2015)} and extend it to work on more complex spectra, especially spectra collected near room temperature. In this talk, we will discuss the problem of spectral complexity and the challenges it poses for moving to increasingly complicated systems. This will be highlighted by the cases of methoxyethanol, in which AUTOFIT was able to easily extract contributions from the ground state and four vibrationally excited states, and ethoxyethanol, in which AUTOFIT had difficulty identifying more than the ground vibrational state without the assistance of additional double resonance measurements

SPECTROSCOPIC CASE-BASED STUDIES IN A FLIPPED QUANTUM MECHANICS COURSE

Students in a flipped Quantum Mechanics course were expected to apply their knowledge of spectroscopy to a variety of case studies involving complex mixtures of chemicals. They used simulated data, prepared in advance by the instructor, to determine the major chemical constituents of complex mixtures. Students were required to request the appropriate data in order to ultimately make plausible guesses about the composition of the mixtures, allowing them ownership over the discovery process. This talk will describe how these activities worked in practice, give caveats for instructors who wish to adopt them in the future, and discuss how the results of these exercises can be used for both formative and summative assessment

Complete maturation of the plastid protein translocation channel requires a type I signal peptidase

The protein translocation channel at the plastid outer envelope membrane, Toc75, is essential for the viability of plants from the embryonic stage. It is encoded in the nucleus and is synthesized with a bipartite transit peptide that is cleaved during maturation. Despite its important function, the molecular mechanism and the biological significance of the full maturation of Toc75 remain unclear. In this study, we show that a type I signal peptidase (SPase I) is responsible for this process. First, we demonstrate that a bacterial SPase I converted Toc75 precursor to its mature form in vitro. Next, we show that disruption of a gene encoding plastidic SPase I (Plsp1) resulted in the accumulation of immature forms of Toc75, severe reduction of plastid internal membrane development, and a seedling lethal phenotype. These phenotypes were rescued by the overexpression of Plsp1 complementary DNA. Plsp1 appeared to be targeted both to the envelope and to the thylakoidal membranes; thus, it may have multiple functions

Selective inhibition of herpes simplex virus ribonucleoside diphosphate reductase by derivatives of 2-acetylpyridine thiosemicarbazone

The effects of thiosemicarbazone derivatives of 2-acetylpyridine on mammalian and viral ribonucleoside diphosphate reductases were investigated. The enzymes were partially purified from uninfected and herpes simplex virus type-1 (HSV-1)-infected KB cells by sequential salt fractionation with streptomycin sulfate and ammonium sulfate and by affinity chromatography on ATP-agarose. The five thiosemicarbazone derivatives investigated were all potent inhibitors of the virus-induced reductase. Fifty percent inhibitory concentrations (50 values) range from 2 to 13 [mu]M. Four of the five derivatives also were inhibitors of the host cell reductase . A semicarbazone was inactive against the cellular enzyme and relatively weak as an inhibitor of the viral enzyme . Four of the six compounds were preferential inhibitors of the viral reductase based on a comparison of 50 values (5- to > 85-fold difference). Kinetic experiments revealed that inhibition of the HSV-1 reductase by the thiosemicarbazones was noncompetitive with respect to CDP and dithiothreitol. A comparison of the inhibitory effects of 2-acetylpyridine thiosemicarbazone itself on viral reductase and on virus replication in vitro demonstrated a similarity in the dose-response relationships for the two parameters. This observation supports the hypothesis that the HSV-induced ribonucleoside diphosphate reductase is an important target for the design of antiviral drugs.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/26189/1/0000268.pd

Flight Demonstration of Integrated Airport Surface Technologies for Increased Capacity and Safety

A flight demonstration was conducted to address airport surface movement area capacity and safety issues by providing pilots with enhanced situational awareness information. The demonstration presented an integration of several technologies to government and industry representatives. These technologies consisted of an electronic moving map display in the cockpit, a Differential Global Positioning system (DGPS) receiver, a high speed very high frequency (VHF) data link, an Airport Surface Detection Equipment (ASDE-3) radar, and the Airport Movement Area Safety System (AMASS). Aircraft identification was presented to an air traffic controller on an AMASS display. The onboard electronic map included the display of taxi routes, hold instructions, and clearances, which were sent to the aircraft via data link by the controller. The map also displayed the positions of other traffic and warning information, which were sent to the aircraft automatically from the ASDE-3/AMASS system. This paper describes the flight demonstration in detail, along with test results

A microtiter virus yield reduction assay for the evaluation of antiviral compounds against human cytomegalovirus and herpes simplex virus

Although the virus yield reduction assay is a powerful technique for evaluating the efficacy of antiviral compounds, it is not routinely utilized due to its labor-intensive nature. This procedure was modified, developed, thereby reducing greatly the time and effort required to perform yield reduction assays. Monolayer cultures of mammalian cells were grown in 96-well microtiter tissue culture plates and infected with virus. Test compounds were added and serially diluted directly with the plates. Following a cycle of virus replication, culture lysates were made and serially diluted in a separate set of uninfected cultures grown in microtiter plates. The cultures were incubated, plaques were enumerated in wells containing 5 to 20 plaques, and virus titers were calculated. To illustrate the use of the assay the known antiviral drugs acyclovir and ganciclovir were evaluated using this procedure. Ninety percent inhibitory concentrations for the respective drugs were 3 [mu]M and 0.7 [mu]M against herpes simplex virus type 1 and 60 [mu]M and 1 [mu]M against human cytomegalovirus.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/28636/1/0000450.pd

Two-photon Photo-emission of Ultrathin Film PTCDA Morphologies on Ag(111)

Morphology- and layer-dependent electronic structure and dynamics at the PTCDA/Ag(111) interface have been studied with angle-resolved two-photon photoemission. In Stranski-Krastanov growth modes, the exposed wetting layer inhibited the evolution of the vacuum level and valence band to bulk values. For layer-by-layer growth, we observed the transition of electron structure from monolayer to bulk values within eight monolayers. Effective masses and lifetimes of the conduction band and the n=1 image potential state were measured to be larger for disordered layers. The effective mass was interpreted in the context of charge mobility measurements

Pan-Cancer Analysis of lncRNA Regulation Supports Their Targeting of Cancer Genes in Each Tumor Context

Long noncoding RNAs (lncRNAs) are commonly dys-regulated in tumors, but only a handful are known toplay pathophysiological roles in cancer. We inferredlncRNAs that dysregulate cancer pathways, onco-genes, and tumor suppressors (cancer genes) bymodeling their effects on the activity of transcriptionfactors, RNA-binding proteins, and microRNAs in5,185 TCGA tumors and 1,019 ENCODE assays.Our predictions included hundreds of candidateonco- and tumor-suppressor lncRNAs (cancerlncRNAs) whose somatic alterations account for thedysregulation of dozens of cancer genes and path-ways in each of 14 tumor contexts. To demonstrateproof of concept, we showed that perturbations tar-geting OIP5-AS1 (an inferred tumor suppressor) andTUG1 and WT1-AS (inferred onco-lncRNAs) dysre-gulated cancer genes and altered proliferation ofbreast and gynecologic cancer cells. Our analysis in-dicates that, although most lncRNAs are dysregu-lated in a tumor-specific manner, some, includingOIP5-AS1, TUG1, NEAT1, MEG3, and TSIX, synergis-tically dysregulate cancer pathways in multiple tumorcontexts