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The microwave spectrum has been investigated for the molecule of Benzenesulphonyl chloride within the 8–18 Ghz frequency region. Several a and b type bands corresponding to the Cl35 and Cl37 Isotopes were observed and assigned. We have also used the CNDO/2 method in order to estimate some molecular parameters and the dipole moment. The theoretical calculation and the experimental data have been joined to derive a reliable structure of the molecule concluding that the Cl is located on the plane of the benzene ring. 相似文献
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Amauri Duarte da Silva Gabriela Bitencourt-Ferreira Walter Filgueira de Azevedo Jr 《Journal of computational chemistry》2020,41(1):69-73
Evaluation of ligand-binding affinity using the atomic coordinates of a protein-ligand complex is a challenge from the computational point of view. The availability of crystallographic structures of complexes with binding affinity data opens the possibility to create machine-learning models targeted to a specific protein system. Here, we describe a new methodology that combines a mass-spring system approach with supervised machine-learning techniques to predict the binding affinity of protein-ligand complexes. The combination of these techniques allows exploring the scoring function space, generating a model targeted to a protein system of interest. The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro Virtual Docker, AutoDock4, and AutoDock Vina. We implemented this methodology in a new program named Taba. Taba is implemented in Python and available to download under the GNU license at https://github.com/azevedolab/taba . © 2019 Wiley Periodicals, Inc. 相似文献
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Raman Spectra of the Rare Earth Orthovanadate The laser-Raman spectra of the tetragonal rare earth orthovanadates of the type LnVO4 (Ln = Pr to Lu) as well as those of ScVO4 and YVO4 has been recorded and interpreted with the aid of both, the site symmetry and the factor group analysis, using also IR data reported previously. The influence of the cations on the internal vibrations of the anion are discussed in detail. 相似文献
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Filgueira Dde M Guterres LP Votto AP Vargas MA Boyle RT Trindade GS Nery LE 《Photochemistry and photobiology》2010,86(6):1278-1284
The purpose of this study was to verify the occurrence of pigment dispersion in retinal pigment cells exposed to UVA and UVB radiation, and to investigate the possible participation of a nitric oxide (NO) pathway. Retinal pigment cells from Neohelice granulata were obtained by cellular dissociation. Cells were analyzed for 30 min in the dark (control) and then exposed to 1.1 and 3.3 J cm−2 UVA, 0.07 and 0.9 J cm−2 UVB, 20 n m β-PDH (pigment dispersing hormone) or 10 μ m SIN-1 (NO donor). Histological analyses were performed to verify the UV effect in vivo . Cultured cells were exposed to 250 μ m L-NAME (NO synthase blocker) and afterwards were treated with UVA, UVB or β-PDH. The retinal cells in culture displayed significant pigment dispersion in response to UVA, UVB and β-PDH. The same responses to UVA and UVB were observed in vivo . SIN-1 did not induce pigment dispersion in the cell cultures. l-NAME significantly decreased the pigment dispersion induced by UVA and UVB but not by β-PDH. All retinal cells showed an immunopositive reaction against neuronal nitric oxide synthases. Therefore, UVA and UVB radiation are capable of inducing pigment dispersion in retinal pigment cells of Neohelice granulata and this dispersion may be nitric oxide synthase dependent. 相似文献
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Juliana S Luz Celso RR Ramos Márcia CT Santos Patricia P Coltri Fernando L Palhano Debora Foguel Nilson IT Zanchin Carla C Oliveira 《BMC biochemistry》2010,11(1):22
Background
The archaeal exosome is formed by a hexameric RNase PH ring and three RNA binding subunits and has been shown to bind and degrade RNA in vitro. Despite extensive studies on the eukaryotic exosome and on the proteins interacting with this complex, little information is yet available on the identification and function of archaeal exosome regulatory factors. 相似文献7.
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Renata Monteiro-Maia Maria B Ortigão-de-Sampaio Rosa T Pinho Luiz RR Castello-Branco 《Journal of immune based therapies and vaccines》2006,4(1):1-6
We hypothesize that the energy strategy of a cell is a key factor for determining how, or if, the immune system interacts
with that cell. Cells have a limited number of metabolic states, in part, depending on the type of fuels the cell consumes.
Cellular fuels include glucose (carbohydrates), lipids (fats), and proteins. We propose that the cell's ability to switch
to, and efficiently use, fat for fuel confers immune privilege. Additionally, because uncoupling proteins are involved in
the fat burning process and reportedly in protection from free radicals, we hypothesize that uncoupling proteins play an important
role in immune privilege. Thus, changes in metabolism (caused by oxidative stresses, fuel availability, age, hormones, radiation,
or drugs) will dictate and initiate changes in immune recognition and in the nature of the immune response. This has profound
implications for controlling the symptoms of autoimmune diseases, for preventing graft rejection, and for targeting tumor
cells for destruction. 相似文献
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The rotational constants and quartic centrifugal distortion constants for NO235Cl and NO237Cl have been determined from an analysis of rotational transitions in the microwave and millimeter wave regions between 8.2–40 and 90–120 GHz, respectively.The values of the in-plane force constants in the general harmonic potential field have been obtained by combination of infrared and microwave data. Vibrational frequencies of 14NO2Cl and 15NO2Cl, inertia defects of NO235Cl in the excited vibrational states v3 = 1 and v5 = 1, and first-order centrifugal distortion constants of NO237Cl are the experimental data used in the least-squares fitting determination of force constants. 相似文献