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41.
Mateusz Maciejewski Paul N. Barlow Nico Tjandra 《Journal of computational chemistry》2014,35(7):518-525
In this study, we examine the feasibility and limitations of describing the motional behavior of three‐domain proteins in which the domains are linearly connected. In addition to attempting the determination of the internal and overall reorientational correlation times, we investigate the existence of correlations in the motions between the three domains. Since in linearly arranged three‐domain proteins, there are typically no experimental data that can directly report on motional correlation between the first and the third domain, we address this question by dynamics simulations. Two limiting cases occur: (1) for weak repulsive potentials and (2) when strong repulsive potentials are applied between sequential domains. The motions of the terminal domains become correlated in the case of strong interdomain repulsive potentials when these potentials do not allow the angle between the sequential domains to be smaller than about 60°. Using the model‐free (MF) and extended MF formalisms of Lipari and Szabo, we find that the motional behavior can be separated into two components; the first component represents the concerted overall motion of the three domains, and the second describes the independent component of the motion of each individual domain. We find that this division of the motional behavior of the protein is maintained only when their timescales are distinct and can be made when the angles between sequential domains remain between 60° and 160°. In this work, we identify and quantify interdomain motional correlations. © 2013 Wiley Periodicals, Inc. 相似文献
42.
Scandium and its compounds are used in many modern industrial fields due to its unique chemical and physical properties. It is mainly recovered from residues and wastes in the production of other metals. The exploitation of the ores and wastes could contaminate water and soil creating environmental problems. This paper discusses recent developments and tendencies in scandium separation, purification and preconcentration from different wastes, residues, environmental samples as well as in the production of radiopharmaceuticals for nuclear medicine, both in the laboratory and on the industrial scale. The period reviewed here mainly includes publications that have appeared, since 2010. 相似文献
43.
Kuznetsov Alexey Kwaśnicki Mateusz 《Journal of Fourier Analysis and Applications》2019,25(3):1053-1079
There exist many ways to build an orthonormal basis of \(\mathbb {R}^N\), consisting of the eigenvectors of the discrete Fourier transform (DFT). In this paper we show that there is only one such orthonormal eigenbasis of the DFT that is optimal in the sense of an appropriate uncertainty principle. Moreover, we show that these optimal eigenvectors of the DFT are direct analogues of the Hermite functions, that they also satisfy a three-term recurrence relation and that they converge to Hermite functions as N increases to infinity.
相似文献44.
We present a routine for calculating and producing customized/parametric femtosecond laser pulses for investigating molecular processes involving the polarization. It is applied on the ionization of NaK molecules by feedback-loop optimization using the recently introduced double-pass "serial setup" that is capable of phase, amplitude, and polarization modulation. The temporal subpulse encoding uses the parameters distance, intensity, zero order spectral phase, and polarization state. 相似文献
45.
Philip Coppens Mateusz Pitak Milan Gembicky Marc Messerschmidt Stephan Scheins Jason Benedict Shin‐ichi Adachi Tokushi Sato Shunsuke Nozawa Kohei Ichiyanagi Matthieu Chollet Shin‐ya Koshihara 《Journal of synchrotron radiation》2009,16(2):226-230
A RATIO method for analysis of intensity changes in time‐resolved pump–probe Laue diffraction experiments is described. The method eliminates the need for scaling the data with a wavelength curve representing the spectral distribution of the source and removes the effect of possible anisotropic absorption. It does not require relative scaling of series of frames and removes errors due to all but very short term fluctuations in the synchrotron beam. 相似文献
46.
Mateusz Kwitniewski Asta Juzeniene Li-Wei Ma Renata Glosnicka Alfreda Graczyk Johan Moan 《Journal of photochemistry and photobiology. B, Biology》2009,94(3):214-222
Photodynamic therapy (PDT) is an alternative treatment modality involving light activated drugs, called photosensitizers (PSs), to treat cancer and non-cancerous conditions. The search for new compounds which might become effective PSs is the major direction for PDT development. In the present work we have studied the dark toxicity, intracellular localization and photodynamic properties of four potential, water soluble, second generation PSs – PP(Arg)2, PP(Ser)2Arg2, PP(Ala)2Arg2, PP(Phe)2Arg2, all diamino acid derivatives of protoporphyrin IX. Human prostate cancer (DU-145) and squamous carcinoma (A431) cells were used as experimental model.Among investigated compounds PP(Ser)2Arg2 exhibited the lowest dark toxicity and the highest PDT effectiveness towards both cell lines. Fluorescence microscopy revealed the time-dependent changes in intracellular localization of the PS which were related to the phototoxicity. The results show that PP(Ser)2Arg2 may be a potential PS for PDT. 相似文献
47.
The IR spectrum of V4Nb18O55 has been compared with the IR spectra of selected niobates of known structures to show structural relations between these
compounds. This comparison shows that V4Nb18O55 has crystal structure related to T-Nb2O5, W16Nb18O94 and Ba2NaNb5O15.
On the other hand, reaction between V2O5 and H-Nb2O5 yields a solid solution of V2O5 in VNb9O25. It has been proposed two models of synthesized solid solution with formulas V1+xNb9-xO25 or V1+xNb9O25+5x/2.Independently of Nb2O5 polymorph, used for synthesis, the metastable compound VNbO5 cannot be synthesized in the solid state below 650°C
相似文献
48.
Cascade Mi (i = 1–5) subshell X‐ray emission at incident photon energies across the Lj (j = 1–3) subshell absorption edges of 66Dy
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Rajnish Kaur Anil Kumar Mateusz Czyzycki Alessandro Migliori Andreas G. Karydas Sanjiv Puri 《X射线光谱测定》2018,47(4):294-304
The total M shell and the Mk (k = ξ, αβ, γ, m) X‐ray production cross sections for 66Dy have been measured at incident photon energies across its Lj (j = 1–3) subshell absorption edge energies, ranging 7.8–9.2 keV. This study aims to investigate the evolution of the probability for cascade decay of Lj subshell vacancies as the tunable incident energy ionizes progressively different 66Dy Lj subshells. The experimental X‐ray production cross sections have been compared with theoretical ones calculated using the nonrelativistic Hartree–Fock–Slater (HFS) model‐based photoionization cross sections; three sets of the X‐ray emission rates, fluorescence and Coster–Kronig yield based on the nonrelativistic Hartree–Slater (NRHS) model, Dirac–Hartree–Slater (DHS) model and Dirac–Fock (DF) model; the Lj (j = 1–3) subshell to the Mi (i = 1–5) subshell vacancy transfer probabilities evaluated in the present work. Presently measured total M shell and the Mαβ X‐ray production cross sections are found to be significantly lower than the theoretical ones evaluated using physical parameters based on the relativistic Dirac–Fock/Dirac–Hartree–Slater model calculations, whereas a much better agreement is observed with respect to the NRHS model‐based calculations; however, the measured X‐ray production cross sections are still systematically lower than the NRHS values. 相似文献
49.
Mateusz Krzyzosiak Ryszard Gonczarek Adam Gonczarek Lucjan Jacak 《Frontiers of Physics》2016,11(6):117407
A framework for analytical studies of superconducting systems is presented and illustrated. The formalism, based on the conformal transformation of momentum space, allows one to study the effects of both the dispersion relation and the structure of the pairing interaction in two-dimensional anisotropic high-T c superconductors. In this method, the number of employed degrees of freedom coincides with the dimension of the momentum space, which is different compared to that in the standard Van Hove scenario with a single degree of freedom. A new function, the kernel of the density of states, is defined and its relation to the standard density of states is explained. The versatility of the method is illustrated by analyzing coexistence and competition between spin-singlet and spin-triplet order parameters in superconducting systems with a tight-binding-type dispersion relation and an anisotropic pairing potential. Phase diagrams of stable superconducting states in the coordinates η (the ratio of hopping parameters) and n (the carrier concentration) are presented and discussed. Moreover, the role of attractive and repulsive on-site interactions for the stability of the s-wave order parameter is explained. 相似文献
50.
A Lari MB Pitak SJ Coles GJ Rees SP Day ME Smith JV Hanna JD Wallis 《Organic & biomolecular chemistry》2012,10(38):7763-7779
The X-ray crystal structures of salts and zwitterionic Knoevenagel products from 1-dimethylamino-naphthalene-8-carbaldehyde show long N-C bonds between peri-groups which provide models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes respectively. For the salts the N-C bonds lie in the range 1.625-1.638 ? with C-OH bonds intermediate in length between single and double bonds, while for the zwitterions the N-C bonds lie in the range 1.612-1.660 ?. The structural assignment of the former is supported by solid state (13)C and (15)N NMR studies on doubly isotopically-labelled material. Several zwitterions were converted to naphtha[1,8-bc]azepines by a mechanism involving the tertiary amino effect. 相似文献