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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Antipina L. Yu., Tomilin F. N., Vysotski E. S., Ovchinnikov S. G.
Заглавие : A quantum chemical study of the formation of 2-hydroperoxy-coelenterazine in the Сa2+-regulated photoprotein obelin
Место публикации : J. Struct. Chem.: Springer, 2011. - Vol. 52, Is. 5. - P.870-875. - ISSN 0022-4766
Примечания : Cited References: 19. - The work was supported by RFBR (07-04-00930-a), the "Molecular and Cell Biology" Program of the Presidium of the Russian Academy of Sciences, and the Program of the Siberian Division of the Russian Academy of Sciences (project No. 2) within the implementation of the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2010" (P333 and P213).
Предметные рубрики: CALCIUM-DISCHARGED OBELIN
SEMIEMPIRICAL METHODS
1.7 ANGSTROM
OPTIMIZATION
PARAMETERS
MECHANISM
FLUORESCENCE
ELEMENTS
PROTEIN
EMITTER
Ключевые слова (''Своб.индексиров.''): coelenterazine--2-hydroperoxy-coelenterazine--obelia longissima--renilla muelleri
Аннотация: The Ca2+-regulated photoprotein obelin determines the luminescence of the marine hydroid Obelia longissima. Bioluminescence is initiated by calcium and appears as a result of the oxidative decarboxylation related to the coelenterazine substrate. The luciferase of the luminescent marine coral Renilla muelleri (RM) also uses coelenterazine as a substrate. However, three proteins are involved in the in vivo bioluminescence of these animals: luciferase, green fluorescent protein, and Ca2+-regulated coelenterazine-binding protein (CBP). In fact, CBP that contains one strongly bound coelenterazine molecule is the RM luciferase substrate in the in vivo bioluminescent reaction. Coelenterazine becomes available for oxygen and the reaction with luciferase only after binding CBP with calcium ions. Unlike Ca2+-regulated photoproteins, the coelenterazine molecule is not activated by oxygen in the CBP molecule. In this work, by means of quantum chemical methods the behavior of substrates in these proteins is analyzed. It is shown that coelenterazine can form different tautomers: CLZ(2H) and CLZ(7H). The formation of 2-hydroperoxy-coelenterazine is studied. According to the obtained data, these proteins use different forms of the substrates for the reaction. In obelin, the substrate is in the CLZ(2H) form that affords hydrogen peroxide. In RM, coelenterazine is in the CLZ(7H) form, and therefore, CBP is not activated by oxygen.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Ermilov A. S.
Заглавие : Implementation of a quantum adiabatic algorithm for factorization on two qudits
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 6. - P.923-932. - ISSN 1063-7761, DOI 10.1134/S106377611205007X
Примечания : Cited References: 45. - This work was supported by the Russian Foundation for Basic Research, project no. 09-07-00138.
Предметные рубрики: NUCLEAR-MAGNETIC-RESONANCE
ORDER-FINDING ALGORITHM
COMPUTATION
GATES
COMPUTER
ELEMENTS
SPINS
Аннотация: Implementation of an adiabatic quantum algorithm for factorization on two qudits with the number of levels d 1 and d 2 is considered. A method is proposed for obtaining a time-dependent effective Hamiltonian by means of a sequence of rotation operators that are selective with respect to the transitions between neighboring levels of a qudit. A sequence of RF magnetic field pulses is obtained, and a factorization of the numbers 35, 21, and 15 is numerically simulated on two quadrupole nuclei with spins 3/2 (d 1 = 4) and 1 (d 2 = 3).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Voronkov M. G., Grebneva E. A., Albanov A. I., Zel'bst E. A., Trofimova O. M., Vasil'ev A. D., Chernov N. F., Timofeeva E. N.
Заглавие : Neutral pentacoordinate silicon complexes with SiO2FC skeleton:. Synthesis, structural characterization and stereodynamical behavior
Коллективы : Found of President of Russian Federation [3649.2014.3]; Russian Foundation for Basic Research [14-03-31381 \14]
Место публикации : J. Organomet. Chem.: Elsevier Science, 2014. - Vol. 768. - P.10-14. - ISSN 0022-328X, DOI 10.1016/j.jorganchem.2014.05.025. - ISSN 1872-8561
Примечания : Cited References: 31. - We thank the Found of President of Russian Federation (Science Schools' Grant - 3649.2014.3) and Russian Foundation for Basic Research (No. 14-03-31381 \14) for financial support. We thank Prof. Bagrat Shainyan (Irkutsk Institute of Chemistry) for calculation SUP19/SUPF NMR spectra and helpful discussion and Dr. Svetlana Kirpichenko (Irkutsk Institute of Chemistry) for all the help rendered.
Предметные рубрики: 1,3-DIOXA-6-AZA-2-SILACYCLOOCTANES
DIETHANOLAMINES
DERIVATIVES
SILATRANES
REACTIVITY
NITROGEN
ELEMENTS
Ключевые слова (''Своб.индексиров.''): pentacoordinate silicon--1-fluoro-1-aryl-5-methylquasisilatranes--synthesis--x-ray diffraction
Аннотация: A series of new pentacoordinate intramolecular organosilicon complexes F(Ar)Si(OCH2CH2)2NMe (Ar = 4-MeC6H4 (1), 4-MeOC6H4 (2), 4-ClC6H4 (3), 2-BrC6H4 (4), 3-NO2C6H4 (5)) has been synthesized by transsilylation of aryltrifluorosilanes ArSiF3 by N-methyl-bis(2-trimethylsiloxyethyl)amine. Compounds 1–5 have been fully characterized by 1H, 13C, 19F, 29Si NMR spectroscopy and X-ray diffraction analysis (for compound 3). Variable-temperature 19F NMR studies of 5 indicate stereodynamic process of the ligand exchange with activation barrier Δ G c ≠ of 13.1 kcal mol−1.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Shauro V. P.
Заглавие : On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin I=1
Разночтения заглавия :авие SCOPUS: On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin i = 1
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 113, Is. 2. - P181-191. - ISSN 1063-7761, DOI 10.1134/S1063776111060094
Примечания : Cited References: 48. - This work was supported by the Russian Foundation for Basic Research (project no. 09-07-00138) and the Dynasty Foundation.
Предметные рубрики: QUANTUM COMPUTATION
MAGNETIC-RESONANCE
ALGORITHMS
ELEMENTS
PULSES
DESIGN
QUDITS
GATES
Ключевые слова (''Своб.индексиров.''): logical operators--nuclear spins--numerical optimizations--optimality--physical parameters--quadrupole nuclei--qutrits--radio frequencies--rf pulse--three level systems--time dependence--time-optimal--computer control systems--computer simulation--fourier transforms--optimization--quantum computers--resonance--nuclear quadrupole resonance
Аннотация: Elementary logical operators (selective rotation, Fourier transform, controllable phase shift, and SUM gate) are considered for a quantum computer based on three-level systems (qutrits) represented by nuclear spins I = 1 under nuclear magnetic resonance conditions. The computer simulation of the realization of these operators by means of simple and composite selective radiofrequency (RF) pulses and optimized RF pulses is performed. The time dependence of the amplitude of last pulses is found by numerical optimization at different durations. Two variants are proposed for realization of a two-qutrit SUM gate by using one-qutrit or two-qutrit optimized RF pulses. The calculated time dependences of realization errors were used to study the time optimality of different methods for obtaining gates, proposed earlier and in this paper. The advantages and disadvantages of each of the methods are evaluated for different values of physical parameters.
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