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The optical properties of the samples were studied experimentally by UV-Vis spectroscopy and theoretically by finite difference time domain simulations. The measured and simulated spectra allow a comprehensive analysis of the details of electromagnetic coupling in periodic plasmonic arrays. In particular, we identify relevant criteria required for surface lattice resonances in the visible wavelength range with optimized quality factors in self-assembled monolayers.Toward the realm of sustainable energy, the development of efficient methods to enhance the performance of electrocatalysts with molecular level perception has gained immense attention. Inspite of untiring attempts, the production cost and scaling-up issues have been a step back toward the commercialization of the electrocatalysts. Herein, we report a one-pot electrophoretic exfoliation technique with minimum time and power input to synthesize iron phthalocyanine functionalized high-quality graphene sheets (G-FePc). The π-stacked co-assembly excels in oxygen reduction performance (major criterion for fuel cells) with a high positive E1/2 of 0.91 V (vs RHE) and a reproducible reduction peak potential of 0.90 V (vs RHE). An overpotential as low as 29 mV dec-1 and complete tolerance toward the methanol crossover effect confirm the authentication of the catalytic performance of our designed catalyst G-FePc. The catalyst simultaneously exhibits hydrogen storage efficacy by means of nitrogen fixation, yielding 27.74 μg h-1 mgcat-1 NH3 at a potential of -0.3 V (vs RHE) in an acidic electrolyte. The structure-function relationship of the catalyst is revealed via molecular orbital chemistry for the bonding of the Fe(II) active center with O2 and N2 during catalysis.The enzyme phenylethanolamine N-methyltransferase (PNMT, EC 2.1.1.28) catalyzes the final step in the biosynthesis of epinephrine and is a potential drug target, primarily for the control of hypertension. Unfortunately, many potent PNMT inhibitors also possess significant affinity for the a2-adrenoceptor, which complicates the interpretation of their pharmacology. A bisubstrate analogue approach offers the potential for development of highly selective inhibitors of PNMT. This paper documents the design, synthesis, and evaluation of such analogues, several of which were found to possess human PNMT (hPNMT) inhibitory potency less then 5 nM versus AdoMet. Site-directed mutagenesis studies were consistent with bisubstrate binding. Two of these compounds (19 and 29) were co-crystallized with hPNMT and the resulting structures revealed both compounds bound as predicted, simultaneously occupying both substrate binding domains. This bisubstrate inhibitor approach has resulted in one of the most potent (20) and selective (vs the a2-adrenoceptor) inhibitors of hPNMT yet reported.Questions regarding bubble nucleation on an ideally smooth surface are seemingly endless, but it can not be adequately verified yet because of the scale limitation (microscopic scale). Hence, in this study, bubble nucleation on an ideally smooth substrate is explored using the molecular dynamics simulation method. An ideally smooth hydrophilic platinum substrate at 145 K is conducted to heat the simple L-J liquid argon. Results show that a visible bubble nucleus successfully forms on the ideally smooth substrate without any additional disturbance, which is common in boiling studies using the traditional numerical simulation methods. However, the nucleation position is unpredictable. At the atomic level, the thermal energy transfer from an ideally smooth substrate to liquid atoms is inhomogeneous due to atomic inhomogeneous distribution and irregular movement, which are the key influencing factors for achieving bubble nucleation. The inhomogeneity will be highlighted with the heating process. As a result, some local liquid atoms near the ideally smooth surface absorb more thermal energy to overcome their potential barrier at a specific moment, causing the emergence of a distinct nucleus there. read more Furthermore, nanostructure substrates are introduced to make a comparison with the smooth substrate in bubble nucleation. There is no significant difference in the inception temperature of nucleation between the ideally smooth and nanostructure substrates, but the latter has better performance in improving the bubble nucleation rate.We present a new method for calculating internal forces in DNA structures using coarse-grained models and demonstrate its utility with the oxDNA model. The instantaneous forces on individual nucleotides are explored and related to model potentials, and using our framework, internal forces are calculated for two simple DNA systems and for a recently published nanoscopic force clamp. Our results highlight some pitfalls associated with conventional methods for estimating internal forces, which are based on elastic polymer models, and emphasize the importance of carefully considering secondary structure and ionic conditions when modeling the elastic behavior of single-stranded DNA. Beyond its relevance to the DNA nanotechnological community, we expect our approach to be broadly applicable to calculations of internal force in a variety of structures-from DNA to protein-and across other coarse-grained simulation models.Detection of pertussis toxin (PTX) activity is instrumental for the development and manufacturing of pertussis vaccines. These quality and safety measures require thousands of mice annually. Here, we describe Interference in Gαi-mediated Signal Transduction (iGIST), an animal-free kinetic bioassay for detection of PTX, by measuring its effect on inhibitory G protein-coupled receptor (GPCR) signaling. PTX ADP-ribosylates inhibitory α-subunits of the heterotrimeric G proteins, thereby perturbing the inhibitory GPCR signaling. iGIST is based on HEK293 cells coexpressing a somatostatin receptor 2 (SSTR2), which is an inhibitory GPCR controllable by a high-affinity agonist octreotide; and a luminescent 3'5'-cyclic adenosine monophosphate (cAMP) probe. iGIST has a low sensitivity threshold in the pg/mL range of PTX, surpassing by 100-fold in a parallel analysis the currently used in vitro end-point technique to detect PTX, the cluster formation assay (CFA) in Chinese hamster ovary cells. iGIST also detects PTX in complex samples, i.
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