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A quantum chemical study of the formation of 2-hydroperoxy-coelenterazine in the Сa2+-regulated photoprotein obelin / L. Y. Antipina [et al.] // J. Struct. Chem. - 2011. - Vol. 52, Is. 5. - P. 870-875. - 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). . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
CALCIUM-DISCHARGED OBELIN
   SEMIEMPIRICAL METHODS
   1.7 ANGSTROM
   OPTIMIZATION
   PARAMETERS
   MECHANISM
   FLUORESCENCE
   ELEMENTS
   PROTEIN
   EMITTER
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
Russian Acad Sci, Inst Biophys, Siberian Div, Krasnoyarsk, Russia
MF Reshetnev Siberian State Aerosp Univ, Krasnoyarsk, Russia

Доп.точки доступа:
Antipina, L. Yu.; Tomilin, F. N.; Томилин, Феликс Николаевич; Vysotski, E. S.; Высоцкий, Евгений Степанович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Zobov, V. E.
Implementation of a quantum adiabatic algorithm for factorization on two qudits / V. E. Zobov, A. S. Ermilov // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 6. - P. 923-932, DOI 10.1134/S106377611205007X. - Cited References: 45. - This work was supported by the Russian Foundation for Basic Research, project no. 09-07-00138. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
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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Публикация на русском языке Зобов, Владимир Евгеньевич. О выполнении квантового адиабатического алгоритма факторизации на двух кудитах [Текст] / В. Е. Зобов, А. С. Ермилов // Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 6. - С. 1060-1070

Держатели документа:
[Zobov, V. E.
Ermilov, A. S.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Ermilov, A. S.; Ермилов, Андрей Сергеевич; Зобов, Владимир Евгеньевич
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Neutral pentacoordinate silicon complexes with SiO2FC skeleton:. Synthesis, structural characterization and stereodynamical behavior / M. G. Voronkov [et al.] // J. Organomet. Chem. - 2014. - Vol. 768. - P. 10-14, DOI 10.1016/j.jorganchem.2014.05.025. - 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. . - ISSN 0022-328X. - ISSN 1872-8561

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Organic
Рубрики:
1,3-DIOXA-6-AZA-2-SILACYCLOOCTANES
   DIETHANOLAMINES
   DERIVATIVES
   SILATRANES
   REACTIVITY
   NITROGEN
   ELEMENTS
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, Siberian Branch, AE Favorsky Irkutsk Inst Chem, Irkutsk 664033, Russia
East Siberian State Acad Educ, Irkutsk 664011, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Voronkov, M. G.; Воронков, Михаил Григорьевич; Grebneva, E. A.; Albanov, A. I.; Zel'bst, E. A.; Зельбст, Элеонора Абрамовна; Trofimova, O. M.; Трофимова, Ольга Михайловна; Vasil'ev, A. D.; Васильев, Александр Дмитриевич; Chernov, N. F.; Timofeeva, E. N.; Found of President of Russian Federation [3649.2014.3]; Russian Foundation for Basic Research [14-03-31381 \14]
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Zobov, V. E.
On time-optimal NMR control of states of qutrits represented by quadrupole nuclei with the spin I=1 / V. E. Zobov, V. P. Shauro // J. Exp. Theor. Phys. - 2011. - Vol. 113, Is. 2. - P. 181-191, DOI 10.1134/S1063776111060094. - Cited References: 48. - This work was supported by the Russian Foundation for Basic Research (project no. 09-07-00138) and the Dynasty Foundation. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
QUANTUM COMPUTATION
   MAGNETIC-RESONANCE
   ALGORITHMS
   ELEMENTS
   PULSES
   DESIGN
   QUDITS
   GATES
Кл.слова (ненормированные):
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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Держатели документа:
[Zobov, V. E.
Shauro, V. P.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Shauro, V. P.; Шауро, Виталий Павлович; Зобов, Владимир Евгеньевич
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