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Full-Text Articles in Physical Sciences and Mathematics
Synthesis Of A New Hollandite-Type Manganese Oxide With Framework And Interstitial Cr(Iii), Stanton Ching, Peter F. Driscoll, Katarzyna S. Krukowska, Michael R. Marvel, Steven L. Suib
Synthesis Of A New Hollandite-Type Manganese Oxide With Framework And Interstitial Cr(Iii), Stanton Ching, Peter F. Driscoll, Katarzyna S. Krukowska, Michael R. Marvel, Steven L. Suib
Chemistry Faculty Publications
Hollandite with Cr(III) in both tunnel and framework sites has been prepared hydrothermally from layered manganese oxide precursors.
Micromagnetics Simulation Of Deep-Submicron Supermalloy Disks, Scott Whittenburg
Micromagnetics Simulation Of Deep-Submicron Supermalloy Disks, Scott Whittenburg
Chemistry Faculty Publications
The results of recent micromagnetic simulations of deep submicron supermalloy disks are presented. A recent experimental measurement of the hysteresis and magnetic domain structure in supermalloy disks with diameters ranging from 55 to 500 nm and thickness ranging from 6 to 15 nm has been reported. Our micromagnetic simulations show remarkable agreement with the experimental hysteresis loops. The simulation results show that for thin or small diameter disks a single magnetic domain exists with all spins aligned. The hysteresis loop represents free rotation of these spins. For larger diameter disks or as the thickness increases the hysteresis loops change shape …
Simultaneous Determination Of Enantiomers Of Structurally Related Anticholinergic Analogs In Human Serum By Liquid Chromatography–Electrospray Ionization Mass Spectrometry With On-Line Sample Cleanup, Vladimı́R Čápka, Yan Xu
Simultaneous Determination Of Enantiomers Of Structurally Related Anticholinergic Analogs In Human Serum By Liquid Chromatography–Electrospray Ionization Mass Spectrometry With On-Line Sample Cleanup, Vladimı́R Čápka, Yan Xu
Chemistry Faculty Publications
Trihexyphenidyl, biperiden and procyclidine are anticholinergic drugs produced as racemates for the treatment of Parkinson’s disease. This paper describes a simple and sensitive LC–MS method for the simultaneous determination of these compounds in human serum. An on-line sample clean-up procedure was used, where serum samples were directly injected into a “restricted-access media” pre-column. After the exclusion of the serum proteins, the drug molecules were eluted to a β-cyclodextrin analytical column for chiral separation. The quantitation was done by electrospray ionization MS using diphenidol as an internal standard. The method developed has limits of detection of 1 ng/ml, at least two-orders-of-magnitude …
Effect Of Surface Charges On The Rates Of Intermolecular Electron-Transfer Between De Novo Designed Metalloproteins, Anna Y. Kornilova, James F. Wishart, Michael Y. Ogawa
Effect Of Surface Charges On The Rates Of Intermolecular Electron-Transfer Between De Novo Designed Metalloproteins, Anna Y. Kornilova, James F. Wishart, Michael Y. Ogawa
Chemistry Faculty Publications
A de novo designed coiled-coil metalloprotein was prepared that uses electrostatic interactions to control both its conformational and bimolecular electron-transfer properties. The title protein exists as a coiled-coil heterodimer of the [Ru(trpy)(bpy)-KK(37-mer)] and [Ru(NH3)(5)-EE(37-mer)] polypeptides which is formed by interhelix electrostatic attractions. Circular dichroism studies show that the electrostatic heterodimer has Kd 0.19 +/- 0.03 muM and is 96% helical at high concentrations. Intercomplex electron-transfer reactions were studied that involve the [Ru(NH3)(5)-H21](2+) electron-donor and the [Ru(trpy)(bpy)H21](3+) electron-acceptor belonging to different electrostatic dimers. An important feature of the designed metalloprotein is its two cationic redox centers embedded within protein surfaces having …
Infrared Spectroscopy Of H-Bonded Bridges Stretched Across The Cis-Amide Group: Ii. Ammonia And Mixed Ammonia/Water Bridges, A. V. Fedorov, John R. Cable, Joel R. Carney, Timothy S. Zwier
Infrared Spectroscopy Of H-Bonded Bridges Stretched Across The Cis-Amide Group: Ii. Ammonia And Mixed Ammonia/Water Bridges, A. V. Fedorov, John R. Cable, Joel R. Carney, Timothy S. Zwier
Chemistry Faculty Publications
Clusters of two model cis amides, oxindole and 3,4-dihydro-2(IH)-quinolinone, containing one and two ammonia molecules have been studied in the IR hydride stretch region using resonant ion-dip IR spectroscopy. The spectra confirm that ammonia is able to form hydrogen-bonded bridges across the adjacent amide N-H and C=O sites in a manner very similar to that of water. Such bridged structures require that ammonia assume the role of a hydrogen bond donor. Further similarities of the hydrogen bonding capabilities of ammonia and water have been revealed by investigations of ternary clusters containing an amide, one ammonia, and one water molecule. Experimentally, …
Jno2 At High Solar Zenith Angles In The Lower Stratosphere, R. S. Gao, L. A. Del Negro, W. H. Swartz, R. J. Salawitch, S. A. Lloyd, M. H. Proffitt, D. W. Fahey, Stephen G. Donnelly Ph.D., J. A. Neuman, R. M. Stimpfle, T. P. Bui
Jno2 At High Solar Zenith Angles In The Lower Stratosphere, R. S. Gao, L. A. Del Negro, W. H. Swartz, R. J. Salawitch, S. A. Lloyd, M. H. Proffitt, D. W. Fahey, Stephen G. Donnelly Ph.D., J. A. Neuman, R. M. Stimpfle, T. P. Bui
Chemistry Faculty Publications
In situ measurements of NO, NO2, O3, HO2, C1O, pressure, and temperature have been made at high solar zenith angles (SZA, 70° - 93°) in the lower stratosphere. These measurements are used to derive the photolysis rate of NO2, JNO2, using a time-dependent method. The resultant JNO2 values and the results of a multiple-scattering actinic flux model show a linear relationship throughout the SZA range. The difference of the two sets of JNO2 values of about 11% suggests that the model scattering calculation is very accurate at high SZA conditions near sunrise and sunset.
Determination Of Lysophosphatidic Acids By Capillary Electrophoresis With Indirect Ultraviolet Detection, Yi Lung Chen, Yan Xu
Determination Of Lysophosphatidic Acids By Capillary Electrophoresis With Indirect Ultraviolet Detection, Yi Lung Chen, Yan Xu
Chemistry Faculty Publications
Lysophosphatidic acid (LPA) is the simplest form of lysophospholipid. Molecular species of LPA have been identified as the potent components in the ovarian cancer activation factor. The elevated plasma LPAs may be used as potential biomarkers for the early detection of ovarian cancer. This paper is the first report on the quantitative analysis of molecular species of LPA using capillary electrophoresis. In this work, the separation of LPAs was achieved within 14 min in an adenosine monophosphate-borate–methanol–water solution, and the measurement was accomplished by indirect UV detection. With LPA (D) as internal standard, the method had linear calibration ranges for …
Adenosine Triphosphate-Dependent Degradation Of A Fluorescent Λ N Substrate Mimic By Lon Protease, Irene Lee, Anthony J. Berdis
Adenosine Triphosphate-Dependent Degradation Of A Fluorescent Λ N Substrate Mimic By Lon Protease, Irene Lee, Anthony J. Berdis
Chemistry Faculty Publications
Escherichia coli Lon exhibits a varying degree of energy requirement toward hydrolysis of different substrates. Efficient degradation of protein substrates requires the binding and hydrolysis of ATP such that the intrinsic ATPase of Lon is enhanced during protein degradation. Degradation of synthetic tetrapeptides, by contrast, is achieved solely by ATP binding with concomitant inhibition of the ATPase activity. In this study, a synthetic peptide (FRETN 89-98), containing residues 89–98 of λ N protein and a fluorescence donor (anthranilamide) and quencher (3-nitrotyrosine), has been examined for ATP-dependent degradation by E. coli and human Lon proteases. The cleavage profile of FRETN 89-98 …
Infrared Spectroscopy Of H-Bonded Bridges Stretched Across The Cis-Amide Group: I. Water Bridges, Joel R. Carney, A. V. Fedorov, John R. Cable, Timothy S. Zwier
Infrared Spectroscopy Of H-Bonded Bridges Stretched Across The Cis-Amide Group: I. Water Bridges, Joel R. Carney, A. V. Fedorov, John R. Cable, Timothy S. Zwier
Chemistry Faculty Publications
The water-containing clusters of oxindole (OI) and 3,4-dihydro-2(1H)-quinolinone (DQ) have been studied in the hydride stretch region of the infrared by the technique of resonant ion-dip infrared spectroscopy (RIDIRS). Both OI and DQ are constrained cis-amides with adjacent N-H and C=O groups between which water can form H-bonded bridges. The hydride stretch fundamentals of OI-W-n with n = 1-3 and DQ-W-n with n = 1, 2 without exception divide up into free OH stretch fundamentals near 3700 cm(-1) and a set of H-bonded bridge fundamentals in the 3200-3450 cm(-1) region. The bridge fundamentals show a distribution of intensities that reflects …
Dansylation Of Hydroxyl And Carboxylic Acid Functional Groups, Ronald Bartzatt
Dansylation Of Hydroxyl And Carboxylic Acid Functional Groups, Ronald Bartzatt
Chemistry Faculty Publications
Fluorescent labeling of primary and secondary amines using dansyl chloride has been widely used in the past. Its application provides an extremely sensitive means to detect amine functional groups to amounts of less than 1 mg of material. This work describes a method for the dansylation of hydroxyl (–OH) and carboxylic acid (–COOH) functional groups. This technique is demonstrated with ethanol, gamma hydroxy butyric acid (GHB), benzoic acid, and p-chloroaniline. Sensitivity of detection for all compounds are microgram or microliter. For the compounds ethanol and GHB which are liquids at room temperature, as little as 1 ml quantity can be …
Rayleigh And Raman Scattering, David W. Ball
Rayleigh And Raman Scattering, David W. Ball
Chemistry Faculty Publications
Details the molecular aspect of Raman spectroscopy. Overview on the molecular absorption process; Information on Rayleigh scattering; Effects of the Raman scattering.
Simulations Of Ice And Liquid Water Over A Range Of Temperatures Using The Fluctuating Charge Model, Steven W. Rick
Simulations Of Ice And Liquid Water Over A Range Of Temperatures Using The Fluctuating Charge Model, Steven W. Rick
Chemistry Faculty Publications
The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge (FQ) model is presented. The properties of ice Ih, both for a perfect lattice with no thermal disorder and at a temperature of 273 K, are also presented. In contrast to nonpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 Debye, in good agreement with a recent induction model calculation. The simulations at 273 K and the correct density find that thermal motion decreases …
Tectorna: Modular Assembly Units For The Construction Of Rna Nano-Objects, Neocles B. Leontis, Luc Jaeger, Eric Westhof
Tectorna: Modular Assembly Units For The Construction Of Rna Nano-Objects, Neocles B. Leontis, Luc Jaeger, Eric Westhof
Chemistry Faculty Publications
Structural information on complex biological RNA molecules can be exploited to design tectoRNAs or artificial modular RNA units that can self-assemble through tertiary interactions thereby forming nanoscale RNA objects. The selective interactions of hairpin tetraloops with their receptors can be used to mediate tectoRNA assembly. Here we report on the modulation of the specificity and the strength of tectoRNA assembly tin the nanomolar to micromolar range) by variation of the length of the RNA subunits, the nature of their interacting motifs and the degree of flexibility of linker regions incorporated into the molecules. The association is also dependent on the …
Thermodynamic Investigation Of The Si7 And Si8 Clusters By Knudsen Cell Mass Spectrometry, Giovanni Meloni, Karl A. Gingerich
Thermodynamic Investigation Of The Si7 And Si8 Clusters By Knudsen Cell Mass Spectrometry, Giovanni Meloni, Karl A. Gingerich
Chemistry Faculty Publications
The Knudsen cell mass spectrometric method has been employed to measure the partial pressures of the Si[sub 7] and Si[sub 8] clusters under equilibrium conditions above liquid silicon, contained in a boron nitride liner inside a graphite Knudsen cell. Gaussian 2 (G2) theory and B3LYP density functional method were employed to determine the geometry, the vibrational frequencies, and the binding energy of the Si[sub 8] cluster. From the all-gas analyzed equilibria the following atomization enthalpies, Δ[sub a]H[sub 0][sup o](Si[sub n]), and enthalpies of formation, Δ[sub f]H[sub 298.15][sup o](Si[sub n]), in kJ mol-1, have been obtained: Si[sub 7], 2381±36 and …
Structure And Thermodynamic Stability Of The Osc And Osc2 Molecules By Theoretical Calculations And By Knudsen Cell Mass Spectrometry, Giovanni Meloni, L M. Thomson, Karl A. Gingerich
Structure And Thermodynamic Stability Of The Osc And Osc2 Molecules By Theoretical Calculations And By Knudsen Cell Mass Spectrometry, Giovanni Meloni, L M. Thomson, Karl A. Gingerich
Chemistry Faculty Publications
Knudsen cell mass spectrometric equilibrium measurements together with theoretical computations have been employed to gain structural and thermodynamic information of the OsC and OsC[sub 2] molecules. Several levels of theory have been applied to determine the structures, molecular parameters, and physico-chemical properties of OsC(g) and OsC[sub 2](g), and their singly charged ions. Complete active space self-consistent field (CASSCF) calculations were performed on the apparent [sup 3]Σ[sup -] ground state and first [sup 3]Δ excited state of OsC. From the analyzed gaseous equilibria and the thermal functions calculated from the computed molecular parameters, the following atomization enthalpies, Δ[sub a]H[sub 0][sup o](OsC,g) …
Increased Severity Of Hsv-1 Keratitis And Mortality In Mice Lacking The 2–5a-Dependent Rnase L Gene, Xiaodong Zheng, Robert H. Silverman, Aimin Zhou, Tomoko Goto, Byoung Se Kwon, Herbert E. Kaufman, James M. Hill
Increased Severity Of Hsv-1 Keratitis And Mortality In Mice Lacking The 2–5a-Dependent Rnase L Gene, Xiaodong Zheng, Robert H. Silverman, Aimin Zhou, Tomoko Goto, Byoung Se Kwon, Herbert E. Kaufman, James M. Hill
Chemistry Faculty Publications
Purpose: The2′,5′-oligoadenylate-dependent RNase L gene functions in the interferon-inducible RNA decay pathway known as the 2–5A system. The purpose of this study was to determine whether the absence of this gene affects the pathogenesis of herpes simplex virus type 1 (HSV-1) ocular infection in the mouse. Methods: HSV-1 (strain McKrae) was applied bilaterally to unscarified corneas of RNase L–null mice and congenic controls. To evaluate the severity of herpetic keratitis, slit lamp examinations (SLE) were performed every other day for 14 days. To study corneal histology and apoptosis, HSV-1–inoculated RNase-L-null and congenic control mice, as well as mock-inoculated mice (apoptosis …
Observations Of Apan During Texaqs 2000, James M. Roberts, Frank Flocke, Andrew Weinheimer, Hiroshi Tanimoto, Bertram T. Jobson, Daniel Riemer, Eric Apel, Elliot Atlas, Stephen G. Donnelly Ph.D., Verity Stroud, Kristen Johnson, Rachel Weaver, Fredrick C. Fehsenfeld
Observations Of Apan During Texaqs 2000, James M. Roberts, Frank Flocke, Andrew Weinheimer, Hiroshi Tanimoto, Bertram T. Jobson, Daniel Riemer, Eric Apel, Elliot Atlas, Stephen G. Donnelly Ph.D., Verity Stroud, Kristen Johnson, Rachel Weaver, Fredrick C. Fehsenfeld
Chemistry Faculty Publications
Measurements of peroxycarboxylic nitric anhydrides (PANs) made in Houston, Texas during TexAQS (Texas Air Quality Study) 2000 showed a relatively abundant PAN compound that had not been identified in previous studies in North America [cf. Williams et al., 2000]. This compound was hypothesized to be peroxyacrylic nitric anhydride { CH2=CHC(O)OONO2, APAN} based on the work of Tanimoto and Akimoto, [2001]. APAN was synthesized and characterized on one of the two GC systems used to make those measurements, subsequent to the TexAQS 2000 field study, confirming that APAN was observed during TexAQS 2000, both on the ground and in airborne measurements. …
Identification Of The Domains Of Urer, An Arac-Like Transcriptional Regulator Of The Urease Gene Cluster In Proteus Mirabilis, Carrie A. Poore, Christopher Coker, Jonathan D. Dattelbaum, Harry L.T. Mobley
Identification Of The Domains Of Urer, An Arac-Like Transcriptional Regulator Of The Urease Gene Cluster In Proteus Mirabilis, Carrie A. Poore, Christopher Coker, Jonathan D. Dattelbaum, Harry L.T. Mobley
Chemistry Faculty Publications
Proteus mirabilis urease catalyzes the hydrolysis of urea to CO2 and NH3, resulting in urinary stone formation in individuals with complicated urinary tract infections. UreR, a member of the AraC family, activates transcription of the genes encoding urease enzyme subunits and accessory proteins, ureDABCEFG, as well as its own transcription in the presence of urea. Based on sequence homology with AraC, we hypothesized that UreR contains both a dimerization domain and a DNA-binding domain. A translational fusion of the leucine zipper dimerization domain (amino acids 302 to 350) of C/EBP and the C-terminal half of UreR …