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951.
Nicola George Kufareva Irina Ilatovskiy Andrey V. Abagyan Ruben 《Journal of computer-aided molecular design》2020,34(3):219-230
Journal of Computer-Aided Molecular Design - Small molecules binding at any of the multiple regulatory sites on the molecular surface of a protein kinase may stabilize or disrupt the corresponding... 相似文献
952.
Dr. Dmitry Tsvetkov Maksim Mazurin Dr. Ivan Ivanov Dr. Dmitry Malyshkin Dr. Vladimir Sereda Prof. Andrey Zuev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(55):12549-12552
Mechanochemical synthesis of CsPbI3, as a model system for ABX3 halides, was studied. Water was shown to strongly promote the kinetics of formation of CsPbI3 from the CsI+PbI2 mixture through increased mobility of the constituting ionic species. Since many binary and ternary halides are hygroscopic, it was concluded that the presence of small, uncontrollable and unintentional additions of water should often occur in both precursor mixtures and synthesized complex halides boosting the kinetics of formation of many, if not all, ternary organic–inorganic hybrid halides such as, for example, MAPbX3 (X=Cl, Br, I). In addition, trace amounts of water should influence the transport characteristics of complex halides. Thus, the presence of water explains, at least partially, the huge scatter in both the reported mechanochemical reaction times necessary for obtaining single-phase APbX3 perovskite halides and the activation energies of ionic diffusion in APbX3. 相似文献
953.
Pinheiro Mayra da Cunha Antonio R. Marinho Andrey M. R. Silva Simone Y. S. Andrade-Filho Tarciso Gester Rodrigo 《Structural chemistry》2020,31(6):2281-2292
Structural Chemistry - Through experimental and appropriate quantum chemical approaches, we perform a systematic investigation of the solvent effects on thermochemical and nuclear magnetic... 相似文献
954.
Peter Agback Andrey Shernyukov Francisco Dominguez Tatiana Agback Elena I. Frolova 《Molecules (Basel, Switzerland)》2020,25(24)
In recent years, intrinsically disordered proteins (IDPs) and disordered domains have attracted great attention. Many of them contain linear motifs that mediate interactions with other factors during formation of multicomponent protein complexes. NMR spectrometry is a valuable tool for characterizing this type of interactions on both amino acid (aa) and atomic levels. Alphaviruses encode a nonstructural protein nsP3, which drives viral replication complex assembly. nsP3 proteins contain over 200-aa-long hypervariable domains (HVDs), which exhibits no homology between different alphavirus species, are predicted to be intrinsically disordered and appear to be critical for alphavirus adaptation to different cells. Previously, we have shown that nsP3 HVD of chikungunya virus (CHIKV) is completely disordered with low tendency to form secondary structures in free form. In this new study, we used novel NMR approaches to assign the spectra for the nsP3 HVD of Venezuelan equine encephalitis virus (VEEV). The HVDs of CHIKV and VEEV have no homology but are both involved in replication complex assembly and function. We have found that VEEV nsP3 HVD is also mostly disordered but contains a short stable α-helix in its C-terminal fragment, which mediates interaction with the members of cellular Fragile X syndrome protein family. Our NMR data also suggest that VEEV HVD has several regions with tendency to form secondary structures. 相似文献
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Structural Chemistry - Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system of self-consistent models is a specific... 相似文献
959.
Vilkov AN Bogdanov B Pasa-Tolić L Prior DC Anderson GA Masselon CD Moore RJ Smith RD 《Rapid communications in mass spectrometry : RCM》2004,18(22):2682-2690
A new collision-induced dissociation (CID) technique based on broadband tailored noise waveform (TNW) excitation of ions stored in a linear ion trap has been developed. In comparison with the conventional sustained off-resonance irradiation (SORI) CID method commonly used in Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS), this MS/MS technique increases throughput by eliminating the long pump-down delay associated with gas introduction into the high vacuum ICR cell region. In addition, the TNW-CID method speeds spectrum acquisition since it does not require Fourier transformation, calculation of resonant frequencies and generation of the excitation waveforms. We demonstrate TNW-CID coupled with on-line capillary reverse-phase liquid chromatography separations for the identification of peptides. The experimental results are compared with data obtained using conventional quadrupole ion trap MS/MS and SORI-CID MS/MS in an ICR cell. 相似文献
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