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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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Magnetic nanoparticles in borate glasses: Identification and sizing / I. S. Edelman [et al.] // International Conference on Optimization of Electrical and Electronic Equipment (OPTIM 2014) : IEEE Computer Society, 2014. - P. 95-104, DOI 10.1109/OPTIM.2014.6850939. - Cited References: 60 . - ISBN 978-1-4799-5183-3
Рубрики:
Engineering, Electrical and Electronic
Кл.слова (ненормированные):
SUPERPARAMAGNETIC RESONANCE -- FERROMAGNETIC-RESONANCE -- FERRITE NANOPARTICLES -- OXIDE NANOPARTICLES -- FARADAY-ROTATION -- CERAMICS -- IRON -- CRYSTALLIZATION -- ANISOTROPY -- PARTICLES
Аннотация: Heat treatment of borate glasses co-doped with low contents of iron and larger radius elements: Dy, Tb, Gd, Ho, Er, Y and Bi results in formation of magnetic nanoparticles, radically changing their physical properties. Transmission electron microscopy and synchrotron radiation-based techniques: XRD, EXAFS, XANES and SAXS, show a broad distribution of nanoparticle sizes with characteristic depending on the treatment regime; a crystalline structure of these nanoparticles is detected in heat treated samples. Magnetic circular dichroism (MCD) studies of samples subjected to heat treatment as well as of maghemite, magnetite and iron garnet allow to unambiguously assigning the nanoparticle structure to maghemite. Different features observed in the MCD spectra are related to different electron transitions in Fe3+ ions gathered in the nanoparticles. Variable-temperature electron magnetic resonance (EMR) studies confirm the formation of magnetic nanoparticles and the identification of their nature. Computer simulations of the EMR spectra corroborate the broad distribution of nanoparticle sizes found by 'direct' techniques. © 2014 IEEE.

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Доп.точки доступа:
Edelman, I. S.; Эдельман, Ирина Самсоновна; Ivanova, O. S.; Иванова, Оксана Станиславовна; Zubavichus, Y.; Trofimova, N. N.; Zaikovskiy, V. I.; Artemenko, A.; Curely, J.; Kliava, J.; Russian Foundation for Basic Research; Russian Foundation for Basic Research; International Conference on Optimization of Electrical and Electronic Equipmen (22 May - 24 May 2014 ; Bran, Romania)
}
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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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Aplesnin, S. S.
Effect of bond fluctuations on the transport properties of manganites and nickelates / S. S. Aplesnin // J. Exp. Theor. Phys. - 2007. - Vol. 104, Is. 5. - P. 766-774, DOI 10.1134/S1063776107050111. - Cited References: 26 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
NEUTRON-DIFFRACTION
   CHARGE DISPROPORTIONATION
   ELECTRONIC-STRUCTURE
   MAGNETIC ORDER
   TRANSITIONS
   PEROVSKITES
   PRNIO3
   GAP
Кл.слова (ненормированные):
Crystal structure -- Manganites -- Optimization -- Thermal conductivity -- Thermal effects -- Bond fluctuations -- Nickelates -- Orthorhombic crystal structure -- Nickel compounds
Аннотация: For the manganites RMnO(3) (R = La, Pr, Nd), a mechanism is proposed to explain the anomalous temperature dependences of the kinetic coefficients, resistivity, and thermoelectric power during the transition from the pseudocubic O to the orthorhombic O' crystal structure. The contributions of the bending and stretching modes of the octahedron to the formation of thermal-conductivity maxima and to the deviation from the linear dependence of ln(rho/T) on 1/T at low temperatures have been estimated. In nickelates, the metal-insulator transition is caused by lattice-polaron pinning by the stretching mode of the octahedron, and the low-temperature anomaly of the thermal conductivity is related to electron scattering by the bending mode of the octahedron.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk, 660014, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
}
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Ovchinnikov, S. G.
Effective Hamiltonian for HTSC cuprates taking into account electron-phonon interaction in the strong-correlation regime / S. G. Ovchinnikov, E. I. Shneider // J. Exp. Theor. Phys. - 2005. - Vol. 101, Is. 5. - P. 844-855, DOI 10.1134/1.2149064. - Cited References: 38. - This work was supported by the Russian Foundation for Basic Research (project no. 03-02-16124), the program “Quantum Macrophysics” of the Presidium of the Russian Academy of Sciences, the Foundation in Support for Russian Science, the Foundation of Noncommercial . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTORS
   D-WAVE SUPERCONDUCTIVITY
   T-C
   DISPERSION
   SCATTERING
   OXIDES
   STATE
   MODEL
Кл.слова (ненормированные):
Electron beams -- Electronic structure -- Optimization -- Phonons -- Electron correlations -- Hubbard X operators -- Spin-photon interaction -- Hamiltonians
Аннотация: Electron-phonon interaction is sequentially derived from a realistic p-d multiband model for the cuprates under conditions of strong electron correlations. The electronic structure is described using the representation of the Hubbard X operators in a generalized tight-binding method. Dependences of the diagonal and off-diagonal (on lattice sites) matrix elements of electron-phonon interaction on the wavevectors are found for three phonon modes, namely, breathing, apical breathing, and bending modes. The interactions of the breathing and bending modes with electrons are shown to contribute to the formation of kinks in the (0; 0)-(pi; pi) and (0; 0)-(pi; 0) directions, respectively. A low-energy t-J* model with phonons is developed; apart from electron-phonon interaction, it also includes spin-phonon interaction. The elimination of phonons gives an effective electron-electron interaction that depends on the occupation number of a multielectron term and on the carrier concentration due to strong electron correlations. (c) 2005 Pleiades Publishing, Inc.

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Публикация на русском языке Овчинников, Сергей Геннадьевич. Эффективный гамильтониан для ВТСП-купратов с учетом электрон-фононного взаимодействия в режиме сильных корреляций [Текст] / С. Г. Овчинников, Е. И. Шнейдер // Журнал экспериментальной и теоретической физики. - 2005. - Т. 128 Вып. 5. - С. 974-986

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Akademgorodok, 660036, Russian Federation

Доп.точки доступа:
Shneider, E. I.; Шнейдер, Елена Игоревна; Овчинников, Сергей Геннадьевич
}
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Fedorov, A. S.
Optimization of the calculations of the electronic structure of carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2005. - Vol. 47, Is. 11. - P. 2196-2202, DOI 10.1134/1.2131167. - Cited References: 19 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.

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Держатели документа:
Russian Acad Sci, Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
}
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Optimization of the contrast, brightness, and modulation amplitude of light in electrooptic devices based on polymer-encapsulated ferroelectric liquid crystals / V. Y. Zyryanov [et al.] // Tech. Phys. Lett. - 1998. - Vol. 24, Is. 6. - P. 483-484, DOI 10.1134/1.1262154. - Cited References: 6 . - ISSN 1063-7850

РУБ Physics, Applied

Аннотация: An analysis is made of the relations connecting the maximum optical transmittance, the light modulation amplitude, and the contrast in a polymer-encapsulated ferroelectric liquid-crystal device to the geometry of device and the tilt angle theta of the director. The correctness of the calculations is confirmed by their agreement with experimental measurements. (C) 1998 American Institute of Physics. [S1063-7850(98)02806-7].

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk, Russia
ИФ СО РАН

Доп.точки доступа:
Zyryanov, V. Y.; Зырянов, Виктор Яковлевич; Smorgon, S. L.; Сморгон, Сергей Леонидович; Shabanov, A. V.; Шабанов, Александр Васильевич; Pozhidaev, E. P.
}
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Optimization of photothermal methods for laser hyperthermia of malignant cells using bioconjugates of gold nanoparticles / V. S. Gerasimov [et al.] // Colloid J. - 2016. - Vol. 78, Is. 4. - P. 435-442, DOI 10.1134/S1061933X16040050. - Cited References: 33. - This work was supported by the Ministry of Education and Science of the Russian Federation (contract no. 14.607.21.0104 RFMEFI60714X0104) (Section 3) and the State Assignment of the Ministry of Education and Science of the Russian Federation for Siberian Federal University (contract no. 1792) (Section 2). The numerical calculations were performed using the MVS-1000 M cluster at the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences. . - ISSN 1061-933X

РУБ Chemistry, Physical
Рубрики:
THERMAL THERAPY
   PLASMONIC NANOPARTICLES
   OPTICAL-PROPERTIES
   TUMOR-CELLS
   CARCINOMA
   CLUSTERS
   CANCER
Аннотация: Selective action of laser radiation on membranes of malignant cells has been studied in different regimes using conjugates of gold nanoparticles with oligonucleotides by the example of DNA aptamers. Under the conditions of a contact between a bioconjugate and a cell surface and the development of substantial and rapidly relaxing temperature gradients near a nanoparticle, the membranes of malignant cells alone are efficiently damaged due to the local hyperthermia of a cellular membrane. It has been shown that employment of pulsed instead of continuous wave laser radiation provides the localization of the damaging action, which does not involve healthy cells. © 2016, Pleiades Publishing, Ltd.

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Публикация на русском языке Оптимизация фототермических методов лазерной гипертермии злокачественных клеток с применением биоконъюгатов золотых наночастиц [Текст] / В. С. Герасимов [и др.] // Коллоид. журн. : Наука, 2016. - Т. 78 № 4. - С. 417–425

Держатели документа:
Siberian Federal University, Svobodnyi pr. 79, Krasnoyarsk, Russian Federation
Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/44, Krasnoyarsk, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/38, Krasnoyarsk, Russian Federation
Reshetnev State Siberian State Aerospace University, pr. Gazety “Krasnoyarskii rabochii” 31, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Gerasimov, V. S.; Герасимов, Валерий Сергеевич; Ershov, A. E.; Ершов, Александр Евгеньевич; Karpov, S. V.; Карпов, Сергей Васильевич; Polyutov, S. P.; Semina, P. N.; Семина, Полина Николаевна
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Thermoelectric properties and cost optimization of spark plasma sintered n-type Si0.9Ge0.1 - Mg2Si nanocomposites / A. Usenko [et al.] // Scripta Mater. - 2018. - Vol. 146. - P. 295-299, DOI 10.1016/j.scriptamat.2017.12.019. - Cited References: 28. - This work was supported by Russian Science Foundation (project No. 16-13-00060). Part of the work (structural characterization of the samples) was carried out with financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS”. Partial support by Act 211 Government of the Russian Federation, contract # 02.A03.21.0011, is also acknowledged. . - ISSN 1359-6462
Кл.слова (ненормированные):
Cost optimization -- Lattice thermal conductivity -- Magnesium silicides -- Spark plasma -- Thermo-Electric materials -- Thermoelectric figure of merit -- Thermoelectric performance -- Thermoelectric properties
Аннотация: We report on thermoelectric properties of low Ge content n-type Si0.9Ge0.1–Mg2Si nanocomposite. Introduction of the Mg2Si phase into a SiGe matrix resulted in a dramatic drop of the lattice thermal conductivity beyond the previously reported lowest limit for SiGe alloys due to intensification of phonon scattering on SiGe–Mg2Si grain boundaries. For a sample doped with 1 at.% of Mg2Si, the peak value of thermoelectric figure of merit ZT reached ~ 0.8 at 800 °C. Sintered nanocomposites still exhibit high thermoelectric performance while being almost two times cheaper than Si0.8Ge0.2.

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Держатели документа:
National University of Science and Technology “MISiS”, Moscow, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
National Research South Ural State University, Chelyabinsk, Russian Federation

Доп.точки доступа:
Usenko, A.; Moskovskikh, D.; Korotitskiy, A.; Gorshenkov, M.; Zakharova, E.; Fedorov, A. S.; Федоров, Александр Семенович; Parkhomenko, Y.; Khovaylo, V.
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10.

Optimization of steel-surface hardening by carbon nanostructures followed by treatment with hIgh-intensity energy sources / G. S. Bocharov [et al.] // J. Surf. Invest. - 2018. - Vol. 12, Is. 1. - P. 27-32, DOI 10.1134/S102745101801007X. - Cited References: 14. - This study was supported by the Russian Science Foundation, project no. 16-19-10027. . - ISSN 1027-4510
Кл.слова (ненормированные):
metal surface hardening -- carbon nanomaterials -- laser irradiation -- electron-beam treatment -- microhardness
Аннотация: The effect whereby a steel surface is modified by its covering with a nanocarbon material followed by fast electron- or laser-beam irradiation is studied. The initial material is low-carbon steel. Soot produced via the thermal sputtering of graphite electrodes in an electric arc with the subsequent extraction of fullerenes is used as the nanocarbon coating. Due to the fact that nanocarbon-coated samples are irradiated with a 60-keV electron beam, the material microhardness enhances considerably. The dependence between the microhardness and the irradiation energy is nonmonotonic and reaches its maximum (about 600 ± 20 HV) under the condition that the electron-irradiation energy is 460 J/cm2 and the intensity is 1.53 kW/cm2. This corresponds to a fourfold increase in the microhardness. Electron-beam irradiation of the treated surface is accompanied by a 1.5–2-fold decrease in the friction coefficient. Experimental results are compared with data obtained under laser irradiation of the nanocarbon-coated steel surface.

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Публикация на русском языке Оптимизация упрочнения стальной поверхности углеродными наноструктурами с последующей обработкой высокоинтенсивными источниками [Текст] / Г. С. Бочаров [и др.] // Поверхность. - 2018. - № 1. - С. 33-39

Держатели документа:
National Research University “Moscow Power Engineering Institute”, Moscow, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Bocharov, G. S.; Eletskii, A. V.; Zakharenkov, A. V.; Zilova, O. S.; Sliva, A. P.; Terentyev, E. V.; Fedorovich, S. D.; Churilov, G. N.; Чурилов, Григорий Николаевич
}
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