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Konstantin Falahati, Carsten Hamerla, Miquel Huix-Rotllant, Irene Burghardt
We examine the mechanism of ultrafast internal conversion between the B band (Soret band) and the Q band in porphine (H2P), the prototypical free-base porphyrin, using electronic structure studies and on-the-fly surface-hopping nonadiabatic dynamics. Our study highlights the crucial role of dark states within the N band which are found to mediate B/Q state transfer, necessitating a treatment beyond Gouterman's classic four-orbital model. The sequential B → N → Q pathway dominates largely over the direct B → Q pathway which is found to be energetically unfavorable...
April 27, 2018: Physical Chemistry Chemical Physics: PCCP
Qi Wang, Qinqin Yin, Jun Yang, Bowen Ke, Linghui Yang, Jin Liu, Wensheng Zhang
OBJECTIVE: This study was designed to evaluate the cardiotoxicity of a QX-314 analog (QX-OH) and a mixture of QX-OH and levobupivacaine (LL-1) and to compare the ability to resuscitate rats after asystole induced by levobupivacaine (Levo-BUP), QX-314, QX-OH, and LL-1. METHODS: First, we used the "up-and-down" method to determine median dose resulting in appearance of cardiotoxicity (CD50C) and asystole (CD50A) of Levo-BUP, QX-314, QX-OH, and LL-1 in rats. Safety index (SI; ratio of CD50C compared with 2-fold median effective dose needed to produce sensory blockade) of the 4 drugs was calculated...
2017: Journal of Pain Research
Denis B Tikhonov, Boris S Zhorov
Local anesthetics, antiarrhythmics, and anticonvulsants include both charged and electroneutral compounds that block voltage-gated sodium channels. Prior studies have revealed a common drug-binding region within the pore, but details about the binding sites and mechanism of block remain unclear. Here, we use the x-ray structure of a prokaryotic sodium channel, NavMs, to model a eukaryotic channel and dock representative ligands. These include lidocaine, QX-314, cocaine, quinidine, lamotrigine, carbamazepine (CMZ), phenytoin, lacosamide, sipatrigine, and bisphenol A...
April 3, 2017: Journal of General Physiology
Emily Lord, Tana Newnham, Lucy Dorrell, Gerald Jesuthasan, Lorraine Clarke, Katie Jeffery, Jackie Sherrard
Trichomonas vaginalis (TV) rates in women are increasing and many are asymptomatic. Nucleic acid amplification tests (NAATs) are becoming the 'gold standard' for diagnosis. We aimed to establish our asymptomatic TV rates by testing all women attending Oxfordshire's Sexual Health service, regardless of symptoms, using the BD ProbeTec™ TV Qx NAATs (BDQx ). During BDQx 's verification process, the sensitivity and specificity were calculated using results of 220 endocervical samples from symptomatic women, compared with culture...
March 2017: International Journal of STD & AIDS
Zoe Livingstone, Alberto Hernán-Gómez, Sharon E Baillie, David R Armstrong, Luca M Carrella, William Clegg, Ross W Harrington, Alan R Kennedy, Eva Rentschler, Eva Hevia
By exploring the reactivity of sodium butyl-magnesiate (1) supported by the bulky chelating silyl(bisamido) ligand {Ph2Si(NAr*)2}(2-) (Ar* = 2,6-iPr2-C6H3) towards Quinoxaline (Qx), the ability of this bimetallic system to effectively promote SET processes has been disclosed. Thus 1 executes the single-electron reduction of Qx affording complex (2) whose structure in the solid state contains two quinaxolyl radical anions Qx˙ stabilised within a dimeric magnesiate framework. Combining multinuclear NMR and EPR measurements with DFT calculations, new insights into the constitution of 2 in solution and its magnetic behaviour have been gained...
April 14, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Rui-peng Ji, Wen-ying Yu, Jin-wen Wu, Rui Feng, Yu-shu Zhang
The anomaly of mean temperature summation from May to September (ΔT5-9) was commonly used to assess delayed cold damage of rice in Northeast China, but whether the change of statistics years for climatic mean value (ΣT5-9) would affect the, evaluation results of Liaoning rice under cold damage needed to be further studied. By using the meteorological industry standard of the People's Republic of China "technical standard on rice cold damage evaluation" (QX/T 182- 2013) and the supplemental indices (ΔT5-9), the index (ΣT5-9) was calculated in four periods 1961-1990 (S1), 1971-2000 (S2), 1981-2010 (S3) and 1961-2010 (S4), and the spatial and temporal changes of cold damage in Liaoning Province were analyzed based on the ratio between cold damage stations and total stations (IOC) and the occurrence frequency...
June 2015: Ying Yong Sheng Tai Xue Bao, the Journal of Applied Ecology
Guannan He, Dariusz M Niedzwiedzki, Gregory S Orf, Hao Zhang, Robert E Blankenship
The reaction center core (RCC) complex and the RCC with associated Fenna-Matthews-Olson protein (FMO-RCC) complex from the green sulfur bacterium Chlorobaculum tepidum were studied comparatively by steady-state and time-resolved fluorescence (TRF) and femtosecond time-resolved transient absorption (TA) spectroscopies. The energy transfer efficiency from the FMO to the RCC complex was calculated to be ∼40% based on the steady-state fluorescence. TRF showed that most of the FMO complexes (66%), regardless of the fact that they were physically attached to the RCC, were not able to transfer excitation energy to the reaction center...
July 2, 2015: Journal of Physical Chemistry. B
William P Bricker, Cynthia S Lo
Excitation energy transfer (EET) in peridinin-chlorophyll-protein (PCP) complexes is dominated by the S1 → Qy pathway, but the high efficiencies cannot be solely explained by this one pathway. We postulate that EET from peridinin S2 excitons may also be important. We use complete active space configuration interaction calculations and the transition density cube method to calculate Coulombic couplings between peridinin and chlorophyll a in the PCP complex of the dinoflagellate Amphidinium carterae and compare monomeric and dimeric delocalized peridinin S2 excited states...
May 7, 2015: Journal of Physical Chemistry. B
Celia Abolnik
Infectious bronchitis virus (IBV) is a Gammacoronavirus that causes a highly contagious respiratory disease in chickens. A QX-like strain was analysed by high-throughput Illumina sequencing and genetic variation across the entire viral genome was explored at the sub-consensus level by single nucleotide polymorphism (SNP) analysis. Thirteen open reading frames (ORFs) in the order 5'-UTR-1a-1ab-S-3a-3b-E-M-4b-4c-5a-5b-N-6b-3'UTR were predicted. The relative frequencies of missense: silent SNPs were calculated to obtain a comparative measure of variability in specific genes...
June 2015: Infection, Genetics and Evolution
Chris Henchy, John G McCaffrey, Serguei Arabei, Tatiana Pavich, Jean-Pierre Galaup, Niloufar Shafizadeh, Claudine Crépin
The absorption, fluorescence, and excitation spectra of free base tetraazaporphine (H2TAP) trapped in Ne, N2, and Ar matrices have been recorded at cryogenic temperatures. Normal Raman spectra of H2TAP were recorded in KBr discs and predicted with density functional theory (DFT) using large basis sets calculations. The vibrational frequencies observed in the Raman Spectrum exhibit reasonable agreement with those deduced from the emission spectra, as well as with frequencies predicted from large basis set DFT computations...
September 28, 2014: Journal of Chemical Physics
Xuefeng Lu, Suhua Fan, Jinhong Wu, Xiaowei Jia, Zhong-Sheng Wang, Gang Zhou
A series of symmetrical donor-acceptor-donor (D-A-D) chromophores bearing various electron-withdrawing groups, such as quinoxaline (Qx), benzo[g]quinoxaline (BQ), phenazine (Pz), benzo[b]phenazine (BP), thieno[3,4-b]pyrazine (TP), and thieno[3,4-b]quinoxaline (TQ), has been designed and synthesized. Intramolecular charge transfer (ICT) interactions can be found for all the chromophores due to the electron-withdrawing properties of the two imine nitrogens in the pyrazine ring and the electron-donating properties of the other two amine nitrogens in the two triphenylamines...
July 18, 2014: Journal of Organic Chemistry
Victor Eugen Ambruş, Victor Sofonea
The Gauss-Laguerre quadrature method is used on the Cartesian semiaxes in the momentum space to construct a family of lattice Boltzmann models. When all quadrature orders Qx, Qy, Qz equal N+1, the Laguerre lattice Boltzmann model LLB(Qx,Qy,Qz) exactly recovers all moments up to order N of the Maxwell-Boltzmann equilibrium distribution function f(eq), calculated over any Cartesian octant of the three-dimensional momentum space. Results of Couette flow simulations at Kn=0.1, 0.5, 1.0 and in the ballistic regime are reported...
April 2014: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Nael Hawi, Eduardo M Suero, Emmanouil Liodakis, Sebastian Decker, Christian Krettek, Musa Citak
AIM: The aim of this study was to check the feasibility and accuracy of measuring antetorsion during surgery using a mobile image intensifier (IF) with computed tomography (CT) function (ISO-C 3D; Siemens, Erlangen, Germany) in comparison to a conventional multi-slice CT scanner (LightSpeed QX/I CT; GE Healthcare, VA, USA). MATERIALS AND METHODS: A total of 10 intact femora with intact soft tissue of five fresh frozen cadavers were used. After fixation on a surgical table, IF CT scans of the hip and knee were performed at both 190° and 120° of scanning rotation...
March 2014: Injury
Alessandro Tessitore, Antonio Russo, Alfonso Giordano, Francesca Conte, Daniele Corbo, Manuela De Stefano, Sossio Cirillo, Mario Cirillo, Fabrizio Esposito, Gioacchino Tedeschi
BACKGROUND: Resting-state functional magnetic resonance imaging (RS-fMRI) has demonstrated disrupted default mode network (DMN) connectivity in a number of pain conditions, including migraine. However, the significance of altered resting-state brain functional connectivity in migraine is still unknown. The present study is aimed to explore DMN functional connectivity in patients with migraine without aura (MwoA) and investigate its clinical significance. METHODS: To calculate and compare the resting-state functional connectivity of the DMN in 20 patients with MwoA, during the interictal period, and 20 gender- and age-matched HC, Brain Voyager QX was used...
2013: Journal of Headache and Pain
Jeffrey R Reimers, Zheng-Li Cai, Rika Kobayashi, Margus Rätsep, Arvi Freiberg, Elmars Krausz
We provide a new and definitive spectral assignment for the absorption, emission, high-resolution fluorescence excitation, linear dichroism, and/or magnetic circular dichroism spectra of 32 chlorophyllides in various environments. This encompases all data used to justify previous assignments and provides a simple interpretation of unexplained complex decoherence phenomena associated with Qx → Qy relaxation. Whilst most chlorophylls conform to the Gouterman model and display two independent transitions Qx (S2) and Qy (S1), strong vibronic coupling inseparably mixes these states in chlorophyll-a...
2013: Scientific Reports
Ryoichi Fukuda, Masahiro Ehara
The intermolecular interaction of free-base porphine (FBP)-Ar2 and free-base tetraazaporphyrin (FBPz)-Ar2 van der Waals (vdW) complexes was calculated in the ground state and vertical excitations that correspond to the Q- and B-bands using the many-body wavefunction theory of the symmetry-adapted cluster-configuration interaction (SAC-CI) method and time-dependent density functional theory (TDDFT). For the 1(1)B3u state of FBP-Ar2 a blueshift (high-energy shift) of excitation energy was calculated using the SAC-CI method; such a blueshift was not obtained by TDDFT calculations...
August 21, 2013: Journal of Chemical Physics
T Schwenke, M A Wimmer
Wear of polyethylene (UHMWPE) is dependent on cross-shear. The aim of the present study was: 1) to develop a theoretical description of cross-shear, 2) to experimentally determine the relationship between cross-shear motion and UHMWPE wear using a wheel-on-flat apparatus, and 3) to calculate the work it takes to remove a unit volume of wear for the use in advanced computational models of wear. The theoretical description of cross-shear has been based on the previously reported finding that cross-shear is maximal when movement occurs perpendicular to fibril orientation...
April 2013: Wear: An International Journal on the Science and Technology of Friction Lubrication and Wear
Yousrya M Abdel-Hamid
BACKGROUND & OBJECTIVES: In Egypt, Phlebotomus papatasi is the main vector of cutaneous leishmaniasis. In nature, P. papatasi feeds on blood from different hosts and sucrose (other sugars) mainly from fig fruits. The aim of this study was to examine the effects of three food regimes on the life table parameters of females mainly the life expectancy as a factor determining the fly's capability for Leishmania transmission. METHODS: Females maintained on different diets (30% sucrose solution, Guinea pig blood and sucrose followed by blood) under laboratory conditions were observed for offspring emergence to examine the survival period expressed as the median emergence time (E50) and female fecundity (females/female)...
December 2012: Journal of Vector Borne Diseases
Rashid R Valiev, Elena G Ermolina, Rimma T Kuznetsova, Victor N Cherepanov, Dage Sundholm
Ethylendiaminetetraacetic acid (EDTA) substituted and diethylenetriaminopentaacetic acid (DTPA) substituted aminated free-base tetraphenylporphyrins (H2ATPP) and the corresponding lutetium(III) complexes have been studied computationally at the density functional theory (DFT) and second-order algebraic diagrammatic construction (ADC(2)) levels using triple-ξ basis sets augmented with polarization functions. The molecular structures were optimized using Becke's three-parameter hybrid functional (B3LYP). The electronic excitation spectra in the range of 400-700 nm were calculated using the ADC(2) and the linear-response time-dependent DFT methods...
November 2013: Journal of Molecular Modeling
T Okano, Y Harata, Y Sugihara, R Sakaino, R Tsuchida, K Iwai, K Seki, K Araki
OBJECTIVES: Volumetric CT using a cone beam has been developed by several manufacturers for dentomaxillofacial imaging. The purpose of this study was to measure doses for implant planning with cone beam volumetric imaging (CBVI) in comparison with conventional multidetector CT (MDCT). METHODS: The two CBVI systems used were a 3D Accuitomo (J. Morita), including an image-intensifier type (II) and a flat-panel type (FPD), and a CB MercuRay (Hitachi). The 3D Accuitomo operated at 80 kV, 5 mA and 18 s...
February 2009: Dento Maxillo Facial Radiology
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