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991.
The expected universal dynamics associated with the initial stage of droplet coalescence are difficult to study visually due to the rapid motion of the liquid and the awkward viewing geometry. Here we employ an electrical method to study the coalescence of two low-viscosity droplets at early times. We measure the growth dynamics of the bridge connecting the two droplets and observe a new asymptotic regime inconsistent with previous theoretical predictions. The measurements are consistent with a model in which the two liquids coalesce with a slightly deformed interface. 相似文献
992.
James W. Favell Kerry L. Wilkinson Ieva Zigg Sarah M. Lyons Renata Ristic Carolyn J. Puglisi Eric Wilkes Randell Taylor Duane Kelly Greg Howell Marianne McKay Lucky Mokwena Tim Plozza Pei Zhang AnhDuyen Bui Ian Porter Orrin Frederick Jasha Karasek Colleen Szeto Bruce S. Pan Steve Tallman Beth Anne McClure Hui Feng Eric Herv Anita Oberholster Wesley F. Zandberg Matthew Noestheden 《Molecules (Basel, Switzerland)》2022,27(15)
Vineyard exposure to wildfire smoke can taint grapes and wine. To understand the impact of this taint, it is imperative that the analytical methods used are accurate and precise. This study compared the variance across nine commercial and research laboratories following quantitative analysis of the same set of smoke-tainted wines. In parallel, correlations between the interlaboratory consensus values for smoke-taint markers and sensory analyses of the same smoke-tainted wines were evaluated. For free guaiacol, the mean accuracy was 94 ± 11% in model wine, while the free cresols and 4-methylguaiacol showed a negative bias and/or decreased precision relative to guaiacol. Similar trends were observed in smoke-tainted wines, with the cresols and glycosidically bound markers demonstrating high variance. Collectively, the interlaboratory results show that data from a single laboratory can be used quantitatively to understand smoke-taint. Results from different laboratories, however, should not be directly compared due to the high variance between study participants. Correlations between consensus compositional data and sensory evaluations suggest the risk of perceivable smoke-taint can be predicted from free cresol concentrations, overcoming limitations associated with the occurrence of some volatile phenols, guaiacol in particular, as natural constituents of some grape cultivars and of the oak used for barrel maturation. 相似文献
993.
Gustavo Crdenas Ivan Trentin Ludwig Schwiedrzik David Hernndez-Castillo Grace A. Lowe Julian Kund Christine Kranz Sarah Klingler Robert Stach Boris Mizaikoff Philipp Marquetand Juan J. Nogueira Carsten Streb Leticia Gonzlez 《Chemical science》2021,12(39):12918
Despite their technological importance for water splitting, the reaction mechanisms of most water oxidation catalysts (WOCs) are poorly understood. This paper combines theoretical and experimental methods to reveal mechanistic insights into the reactivity of the highly active molecular manganese vanadium oxide WOC [Mn4V4O17(OAc)3]3− in aqueous acetonitrile solutions. Using density functional theory together with electrochemistry and IR-spectroscopy, we propose a sequential three-step activation mechanism including a one-electron oxidation of the catalyst from [Mn23+Mn24+] to [Mn3+Mn34+], acetate-to-water ligand exchange, and a second one-electron oxidation from [Mn3+Mn34+] to [Mn44+]. Analysis of several plausible ligand exchange pathways shows that nucleophilic attack of water molecules along the Jahn–Teller axis of the Mn3+ centers leads to significantly lower activation barriers compared with attack at Mn4+ centers. Deprotonation of one water ligand by the leaving acetate group leads to the formation of the activated species [Mn4V4O17(OAc)2(H2O)(OH)]− featuring one H2O and one OH ligand. Redox potentials based on the computed intermediates are in excellent agreement with electrochemical measurements at various solvent compositions. This intricate interplay between redox chemistry and ligand exchange controls the formation of the catalytically active species. These results provide key reactivity information essential to further study bio-inspired molecular WOCs and solid-state manganese oxide catalysts.Combined theoretical and experimental studies shed light on the initial steps of redox-activation of a molecular manganese vanadium oxide water oxidation catalyst. 相似文献
994.
995.
Dnes Berta Magd Badaoui Sam Alexander Martino Pedro J. Buigues Andrei V. Pisliakov Nadia Elghobashi-Meinhardt Geoff Wells Sarah A. Harris Elisa Frezza Edina Rosta 《Chemical science》2021,12(40):13492
The RNA helicase (non-structural protein 13, NSP13) of SARS-CoV-2 is essential for viral replication, and it is highly conserved among the coronaviridae family, thus a prominent drug target to treat COVID-19. We present here structural models and dynamics of the helicase in complex with its native substrates based on thorough analysis of homologous sequences and existing experimental structures. We performed and analysed microseconds of molecular dynamics (MD) simulations, and our model provides valuable insights to the binding of the ATP and ssRNA at the atomic level. We identify the principal motions characterising the enzyme and highlight the effect of the natural substrates on this dynamics. Furthermore, allosteric binding sites are suggested by our pocket analysis. Our obtained structural and dynamical insights are important for subsequent studies of the catalytic function and for the development of specific inhibitors at our characterised binding pockets for this promising COVID-19 drug target.The RNA helicase (non-structural protein 13, NSP13) of SARS-CoV-2 is essential for viral replication, and it is highly conserved among the coronaviridae family, thus a prominent drug target to treat COVID-19. 相似文献
996.
Georgiy Akopov Nethmi W. Hewage Philip Yox Gayatri Viswanathan Shannon J. Lee Liam P. Hulsebosch Sarah D. Cady Alexander L. Paterson Frdric A. Perras Wenqian Xu Kui Wu Yaroslav Mudryk Kirill Kovnir 《Chemical science》2021,12(44):14718
An innovative method of synthesis is reported for the large and diverse (RE)6(TM)x(Tt)2S14 (RE = rare-earth, TM = transition metals, Tt = Si, Ge, and Sn) family of compounds (∼1000 members, ∼325 contain Si), crystallizing in the noncentrosymmetric, chiral, and polar P63 space group. Traditional synthesis of such phases involves the annealing of elements or binary sulfides at elevated temperatures. The atomic mixing of refractory components technique, presented here, allows the synthesis of known members and vastly expands the family to nearly the entire transition metal block, including 3d, 4d, and 5d TMs with oxidation states ranging from 1+ to 4+. Arc-melting of the RE, TM, and tetrel elements of choice forms an atomically-mixed precursor, which readily reacts with sulfur providing bulk powders and large single crystals of the target quaternary sulfides. Detailed in situ and ex situ experiments show the mechanism of formation, which involves multiphase binary sulfide intermediates. Crystal structures and metal oxidation states were corroborated by a combination of single crystal X-ray diffraction, elemental analysis, EPR, NMR, and SQUID magnetometry. The potential of La6(TM)x(Tt)2S14 compounds for non-linear optical applications was also demonstrated.Synthesis from atomically-mixed precursors opens up a phase space to hundreds of chiral and polar sulfide semiconductors with almost any transition metal in variable oxidation states. 相似文献
997.
Tzu-Chia Chen Mahyuddin KM Nasution Abdullah Hasan Jabbar Sarah Jawad Shoja Waluyo Adi Siswanto Sigiet Haryo Pranoto Dmitry Bokov Rustem Magizov Yasser Fakri Mustafa A. Surendar Rustem Zalilov Alexandr Sviderskiy Alla Vorobeva Dmitry Vorobyev and Ahmed Alkhayyat 《中国物理 B》2022,31(9):96401-096401
Understanding the relation between spatial heterogeneity and structural rejuvenation is one of the hottest topics in the field of metallic glasses (MGs). In this work, molecular dynamics (MD) simulation is implemented to discover the effects of initial spatial heterogeneity on the level of rejuvenation in the Ni$_{80}$P$_{20 }$MGs. For this purpose, the samples are prepared with cooling rates of $10^{10}$ K/s-$10^{12}$ K/s to make glassy alloys with different atomic configurations. Firstly, it is found that the increase in the cooling rate leads the Gaussian-type shear modulus distribution to widen, indicating the aggregations in both elastically soft and hard regions. After the primary evaluations, the elastostatic loading is also used to transform structural rejuvenation into the atomic configurations. The results indicate that the sample with intermediate structural heterogeneity prepared with 10$^{11}$ K/s exhibits the maximum structural rejuvenation which is due to the fact that the atomic configuration in an intermediate structure contains more potential sites for generating the maximum atomic rearrangement and loosely packed regions under an external excitation. The features of atomic rearrangement and structural changes under the rejuvenation process are discussed in detail. 相似文献
998.
Reliability of Clinician-Based (GRBAS and CAPE-V) and Patient-Based (V-RQOL and IPVI) Documentation of Voice Disorders 总被引:4,自引:0,他引:4
Michael P. Karnell Sarah D. Melton Jana M. Childes Todd C. Coleman Scott A. Dailey Henry T. Hoffman 《Journal of voice》2007,21(5):576-590
This study examined the reliability of two methods for documenting voice quality by clinicians and compared the methods for documenting patients' perceptions of voice quality. It involved a prospective reliability study and a retrospective chart review. Reliability of two clinician-based voice assessment protocols-Grade, Roughness, Breathiness, Asthenia, Strain (GRBAS) and Consensus Auditory Perceptual Evaluation-Voice (CAPE-V)-was evaluated. These two protocols were then compared after use in voice assessments of 42 males and 61 females performed by a certified speech-language pathologist specializing in the assessment of voice disorders. In addition, two patient-based scales (Voice Related Quality of Life, or V-RQOL, and Iowa Patient's Voice Index, or IPVI) obtained from the same patients were compared with each other and with the clinician-based scales. Reliability of clinicians' ratings of overall severity of dysphonia using GRBAS and CAPE-V scales was very good (r>0.80). Agreement between V-RQOL Total scores and IPVI ratings of the patient's perceptions of impact of dysphonia was less strong (Spearman's r=-0.76). There was relatively weak agreement between patient-based and clinician-based scales. Clinician's perceptions of dysphonia appeared to be reliable and unaffected by rating tool, as indicated by the high level of agreement between the two rating systems when they were used together. The CAPE-V system appeared to be more sensitive to small differences within and among patients than the GRBAS system. The V-RQOL and IPVI approaches to documenting patient's perceptions of dysphonia agreed less well possibly due to differences in patient dependence on voice and on interpretation of the rating tool items. The differences between clinician-based and patient-based data support the conclusion that clinicians and patients experience and consider dysphonia very differently. 相似文献
999.
Rasha Saad Suliman Sahar Saleh Alghamdi Rizwan Ali Ishrat Rahman Tariq Alqahtani Ibrahim K. Frah Dimah A. Aljatli Sarah Huwaizi Shatha Algheribe Zeyad Alehaideb Imadul Islam 《Molecules (Basel, Switzerland)》2022,27(8)
Electron-rich, nitrogenous heteroaromatic compounds interact more with biological/cellular components than their non-nitrogenous counterparts. The strong intermolecular interactions with proteins, enzymes, and receptors confer significant biological and therapeutic properties to the imidazole derivatives, giving rise to a well-known and extensively used range of therapeutic drugs used for infections, inflammation, and cancer, to name a few. The current study investigates the anti-cancer properties of fourteen previously synthesized nitrogenous heterocycles, derivatives of imidazole and oxazolone, on a panel of cancer cell lines and, in addition, predicts the molecular interactions, pharmacokinetic and safety profiles of these compounds. Method: The MTT and CellTiter-Glo® assays were used to screen the imidazole and oxazolone derivatives on six cancer cell lines: HL60, MDA-MB-321, KAIMRC1, KMIRC2, MCF-10A, and HCT8. Subsequently, in vitro tubulin staining and imaging were performed, and the level of apoptosis was measured using the Promega ApoTox-Glo® triplex assay. Furthermore, several computational tools were utilized to investigate the pharmacokinetics and safety profile, including PASS Online, SEA Search, the QikProp tool, SwissADME, ProTox-II, and an in silico molecular docking study on tubulin to identify the critical molecular interactions. Results: In vitro analysis identified compounds 8 and 9 to possess the most significant potent cytotoxic activity on the HL60 and MDA-MB-231 cell lines, supported by PASS Online anti-cancer predictions with pa scores of 0.413 and 0.434, respectively. In addition, compound 9 induced caspase 3/7 dependent-apoptosis and interfered with tubulin polymerization in the MDA-MB-231 cell line, consistent with in silico docking results, identifying binding similarity to the native ligand colchicine. All the derivatives, including compounds 8 and 9, had acceptable pharmacokinetics; however, the safety profile was suboptimal for all the tested derivates except compound 4. Conclusion: The imidazole derivative compound 9 is a promising anti-cancer agent that switches on caspase-dependent apoptotic cell death and modulates microtubule function. Therefore, it could be a lead compound for further drug optimization and development. 相似文献
1000.
Maya Sarah Isti Madinah Hasibuan Erni Misran Seri Maulina 《Molecules (Basel, Switzerland)》2022,27(19)
Optimization of pectin extraction from cocoa pod husk was carried out to examine independent variables that affect the quality of pectin obtained and determine the best conditions for the extraction process. In this study, three independent variables thought to contribute to microwave-assisted pectin extraction were used, namely, extraction time (20, 25, and 30 min), microwave power (180, 300, and 450 W), and citric acid concentration (2.5%, 5%, and 10%). Response surface methodology was applied using central composite design (CCD) to examine the effect of independent variables on the parameter measured. Among the seven parameters measured, namely, yield, temperature, moisture content, ash content, equivalent weight, methoxyl content, and galacturonic acid content, the statistical analysis test showed that the model equations that were suitable for predicting response values were temperature, moisture content, and ash content. Therefore, the optimization of conditions was only reviewed for these three parameters. Optimization results concluded that the factors that had the most significant effect on temperature, moisture content, and ash content were extraction time and microwave power. Optimal conditions for pectin extraction were at 30 min extraction time, 450 W microwave power, and 10% solvent concentration, resulting in a temperature of 104 °C, moisture content of 6%, and ash content of 8%. Other parameter values measured under these conditions were a yield of 21.10%, equivalent weight of 602.40 mg/mol, methoxyl content of 6.07%, and galacturonic acid content of 72.86%. Pectin extracted from cocoa pod husk using this method has the potential to be further applied, especially in the food and pharmaceutical industries. 相似文献