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Sample records for p3-approximation

  1. Comparative mechanistic and substrate specificity study of inositol polyphosphate 5-phosphatase Schizosaccharomyces pombe Synaptojanin and SHIP2.

    PubMed

    Chi, Yuling; Zhou, Bo; Wang, Wei-Qing; Chung, Sung-Kee; Kwon, Yong-Uk; Ahn, Young-Hoon; Chang, Young-Tae; Tsujishita, Yosuke; Hurley, James H; Zhang, Zhong-Yin

    2004-10-22

    Inositol-5-phosphatases are important enzymes involved in the regulation of diverse cellular processes from synaptic vesicle recycling to insulin signaling. We describe a comparative study of two representative inositol-5-phosphatases, Schizosaccharomyces pombe synaptojanin (SPsynaptojanin) and human SH2 domain-containing inositol-5-phosphatase SHIP2. We show that in addition to Mg2+, transition metals such as Mn2+, Co2+, and Ni2+ are also effective activators of SPsynaptojanin. In contrast, Ca2+ and Cu2+ are inhibitory. We provide evidence that Mg2+ binds the same site occupied by Ca2+ observed in the crystal structure of SPsynaptojanin complexed with inositol 1,4-bisphosphate (Ins(1,4)P2). Ionizations important for substrate binding and catalysis are defined for the SPsynaptojanin-catalyzed Ins(1,4,5)P3 reaction. Kinetic analysis with four phosphatidylinositol lipids bearing a 5-phosphate and 54 water-soluble inositol phosphates reveals that SP-synaptojanin and SHIP2 possess much broader substrate specificity than previously appreciated. The rank order for SPsynaptojanin is Ins(2,4,5)P3 > phosphatidylinositol-4,5-bisphosphate (PtdIns(4,5)P2) approximately Ins(4,5)P2 approximately Ins(1,4,5)P3 approximately Ins(4,5,6)P3 > PtdIns(3,5)P2 approximately PtdIns(3,4,5)P3 approximately Ins(1,2,4,5)P4 approximately Ins(1,3,4,5)P4 approximately Ins-(2,4,5,6)P4 approximately Ins(1,2,4,5,6)P5. The rank order for SHIP2 is Ins(1,2,3,4,5)P5 > Ins(1,3,4,5)P4 > PtdIns(3,4,5)P4 approximately PtdIns(3,5)P2 approximately Ins(1,4,5,6)P4 approximately Ins(2,4,5,6)P4. Because inositol phosphate isomers elicit different biological activities, the extended substrate specificity for SPsynaptojanin and SHIP2 suggest that these enzymes likely have multiple roles in cell signaling and may regulate distinct pathways. The unique substrate specificity profiles and the importance of 2-position phosphate in binding also have important implications for the design of potent and selective

  2. Utilization of Heavy Metal Molten Salts in the ARIES-RS Fusion Reactor

    NASA Astrophysics Data System (ADS)

    Übeyli, Mustafa; Yapıcı, Hüseyin

    2008-09-01

    ARIES-RS is one of the major magnetic fusion energy reactor designs that uses a blanket having vanadium alloy structure cooled by lithium [1, 2]. It is a deuterium-tritium (DT) fusion driven reactor, having a fusion power of 2170 MW [1, 2]. This study presents the neutronic analysis of the ARIES-RS fusion reactor using heavy metal molten salts in which Li2BeF4 as the main constituent was mixed with increased mole fractions of heavy metal salt (ThF4 or UF4) starting by 2 mol.% up to 12 mol.%. Neutron transport calculations were carried out with the help of the SCALE 4.3 system by solving the Boltzmann transport equation with the XSDRNPM code in 238 neutron groups and a S 8- P 3 approximation. According to the numerical results, tritium self-sufficiency was attained for the coolants, Flibe with 2% UF4 or ThF4 and 4% UF4. In addition, higher energy multiplication values were found for the salt with UF4 compared to that with ThF4. Furthermore, significant amount of high quality nuclear fuel was produced to be used in external reactors.

  3. Reducing Effective Liquid Wall Thickness in a HYLIFE-II Fusion Breeder

    NASA Astrophysics Data System (ADS)

    Übeyli, Mustafa

    2004-09-01

    One of the major inertial fusion energy reactor designs is HYLIFE-II which uses protective flowing liquid wall between fusion plasma and solid first wall. The most attractive aspect of this reactor is that protective liquid wall eliminates the frequent replacement of the first wall structure during reactor lifetime. Liquid wall thickness must be at least the thickness required for supplying sufficient tritium for the deuterium-tritium (DT) driver and satisfying radiation damage on the first wall below the limits. Reducing this thickness results less pumping power requirements and cost of electricity. In this study, investigation on potential of utilizing refractory alloys (W-5Re, TZM and Nb-1Zr) as first wall to reduce effective liquid wall thickness in HYLIFE-II reactor using liquid wall of Flibe + 10 mol % UF4 mixture. Neutron transport calculations were carried out with the help of the SCALE4.3 system by solving the Boltzmann transport equation with the XSDRNPM code in 238 neutron groups and a S8-P3 approximation. Numerical results showed that using W-5Re or TZM as first wall was effective in decreasing liquid wall thickness in contrast to Nb-1Zr.

  4. Diffuse reflectance spectra measured in vivo in human tissues during Photofrin-mediated pleural photodynamic therapy: updated results

    NASA Astrophysics Data System (ADS)

    Finlay, Jarod C.; Zhu, Timothy C.; Dimofte, Andreea; Friedberg, Joseph S.; Cengel, Keith A.; Hahn, Stephen M.

    2009-02-01

    We present the results of a series of spectroscopic measurements made in vivo in patients undergoing photodynamic therapy (PDT). The patients studied here were enrolled in Phase II clinical trials of Photofrin-mediated PDT for the treatment of non-small cell lung cancer and cancers with pleural effusion. Patients were given Photofrin at dose of 2 mg per kg body weight 24 hours prior to treatment. Each patient received surgical debulking of the tumor followed by intracavity PDT at 630nm to a dose of 60 J/cm2. Dose was monitored continuously using implanted isotropic fiber-based light detectors. We measured the diffuse reflectance spectra before and after PDT in various positions within the cavity, including tumor, diaphragm, pericardium, skin, and chest wall muscle in 10 patients. The measurements were acquired using a specially designed fiber optic-based probe consisting of one fluorescence excitation fiber, one white light delivery fiber, and 9 detection fibers spaced at distances from 0.36 to 7.8 mm from the source, all of which are imaged via a spectrograph onto a CCD, allowing measurement of radially-resolved diffuse reflectance and fluorescence spectra. The absorption spectra were analyzed using an analytical model of light propagation in diffuse media based on the P3 approximation to radiative transport, assuming a known basis set of absorbers including hemoglobin in its oxygenated and deoxygenated forms and Photofrin. We find significant variation in hemodynamics and sensitizer concentration among patients and within tissues in a single patient.

  5. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy. PMID:26226061

  6. Neutronic Analysis of the Laser Inertial Confinement Fusion-Fission Energy (LIFE) Engine Using Various Thorium Molten Salts

    NASA Astrophysics Data System (ADS)

    Acır, Adem

    2013-08-01

    In this study, a neutronic performance of the Laser Inertial Confinement Fusion Fission Energy (LIFE) molten salt blanket is investigated. Neutronic calculations are performed by using XSDRNPM/SCALE5 codes in S8-P3 approximation. The thorium molten salt composition considered in this calculation is 75 % LiF—25 % ThF4, 75 % LiF—24 % ThF4—1 % 233UF4, 75 % LiF—23 % ThF4—2 % 233UF4. Also, effects of the 6Li enrichment in molten salt are performed for all heavy metal salt. The radiation damage behaviors of SS-304 structural material with respect to higher fissionable fuel content and 6Li enrichment are computed. By higher fissionable fuel content in molten salt and with 6Li enrichment (20 and 50 %) in the coolant in form of 75 % LiF—23 % ThF4—2 % 233UF4, an initial TBR >1.05 can be realized. On the other hand, the 75 % LiF—25 % ThF4 or 75 % LiF—24 % ThF4—1 % 233UF4 molten salt fuel as regards maintained tritium self-sufficiency is not suitable as regards improving neutronic performance of LIFE engine. A high quality fissile fuel with a rate of ~2,850 kg/year of 233U can be produced with 75 % LiF—23 % ThF4—2 % 233UF4. The energy multiplication factor is increased with high rate fission reactions of 233U occurring in the molten salt zone. Major damage mechanisms in SS-304 first wall stell have been computed as DPA = 48 and He = 132 appm per year with 75 % LiF—23 % ThF4—2 % 233UF4. This implies a replacement of the SS-304 first wall stell of every between 3 and 4 years.

  7. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy.