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We outline how to use the batch search feature and provide an overview regarding the type of information that can be sourced by considering a series of typical-use questions.Exciton delocalization relates to many important photophysical processes such as excitation energy transfer, charge separation, and singlet fission. Here, we analyze the exciton delocalization through the photophysical measurements of the molecular crystal 2,2'-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-methylphenol) (m-MTTM), which is the segregated HJ-aggregate confirmed by the calculation of exciton coupling along each direction in the crystal structure. Linearly polarized steady-state absorption spectroscopy verifies that the red-shifted optical transition majorly arises from the aggregates unparalleled to the a-axis. In addition, the temperature-dependent emission spectra show the increase of 0-0 versus 0-1 vibronic emission ratio as the temperature decreases with the coherence number equaling 2.2-1.0 at 140-200 K, which is the characteristic behavior of J-aggregates. To elaborate these observations, we carry out the simulation with the Holstein-type Hamiltonian considering short-range charge-transfer-mediated couplings (perturbative regime) under the two-particle approximation, showing that the 3 × 3 laminar-like aggregates in the ac-plane and the 3 × 3 × 2 three-dimensional aggregates fit well with the emission spectrum at 140 K. In the 3 × 3 aggregates, the coherence function in the ac-plane shows the in-phase correlation along (1,0,-1), elucidating how J-aggregates form in segregated HJ-aggregates with dominant positive coupling. Under the strong intralayer out-of-phase correlation, the 3 × 3 × 2 aggregates demonstrate that the vibronic coupling has a great impact on the interlayer correlation. Furthermore, the coherence function along (0,1/2,-1/2) and (-1,1/2,-1/2) exhibits the thermal-activated phase flipping. These discoveries pave the ways for further manipulations of exciton delocalization in three-dimensional molecular solids.Rational design and scalable construction of antibacterial mediators based on unique graphene architectures with highly efficient antibacterial ability and significant biocompatibility are challenging. Herein, sulfur-doped graphene skeletons uniformly decorated with metal oxide nanoparticles were designed and constructed via one-step laser-induced microexplosive techniques and demonstrated for the first time as highly efficient antibacterial agents. The optical density and flat colony counting methods demonstrated that the as-designed laser-induced MoO x /sulfur-doped graphene hybrids exhibited exceptional activity inhibition of Escherichia coli and Staphylococcus aureus. Moreover, the bacteria were treated with an impressive laser-induced MoO x /sulfur-doped graphene colloidal solution of concentration as low as 1 mg/mL for 4 h, leading to an excellent viability loss of 85% for the two bacteria. this website Cell toxicity experiments proved that the biological toxicity of laser-induced MoO x /sulfur-doped graphene to pig sperm cells was negligible. The molecular dynamics calculations proposed that the intrinsic interaction with N-acetylglucosamine at the cell wall and the high-efficiency synergistic effect of sulfur-doped graphene and MoO x played the key role in inhibiting the viability of bacteria. This work provides new insights for a novel structure design and opens up a potential route to construct antibacterial agents with high efficiency for clinical application.Molecular motors, such as myosin, kinesin, and dynein, convert the energy released by the hydrolysis of ATP into mechanical work, thus allowing them to undergo directional motion on cytoskeletal tracks. A pivotal step in the chemomechanical transduction in myosin motors occurs after they bind to the actin filament, which triggers the release of phosphate (Pi, product of ATP hydrolysis) and the rotation of the lever arm. Here, we investigate the mechanism of phosphate release in myosin VI using extensive molecular dynamics simulations involving multiple trajectories of several μs. Because the escape of phosphate is expected to occur on time-scales on the order of milliseconds or more in myosin VI, we observed Pi release only if the trajectories were initiated with a rotated phosphate inside the nucleotide binding pocket. We discovered that although Pi populates the traditional "back door" route, phosphate exits through various other gateways, thus establishing the heterogeneity in the escape routes. Remarkably, we observed that the release of phosphate is preceded by a stepwise hydration of the ADP-bound magnesium ion. The release of the anion occurred only after four water molecules hydrated the cation (Mg2+). By performing comparative structural analyses, we show that hydration of magnesium is the key step in the phosphate release in a number of ATPases and GTPases. Nature may have evolved hydration of Mg2+ as a general molecular switch for Pi release, which is a universal step in the catalytic cycle of many machines that share little sequence or structural similarity.The final phase of the total synthesis of (-)-spirochensilide A is described. A tungsten-mediated cyclopropene-based Pauson-Khand reaction was developed to form the spiral CD ring system with desired stereochemistry at the C13 quaternary center. Other important steps enabling completion of this synthesis included an intermolecular aldol condensation to link the ABCD core with the EF fragment and a Cu-mediated 1,4-addition to stereoselectively install the C21 stereogenic center. The chemistry developed for this total synthesis of (-)-spirochensilide A (1) will aid the synthesis of polycyclic natural products bearing this unique spiral ring system.Sclerotinia sclerotiorum is a ubiquitous necrotrophic pathogenic fungus causing significant losses in a broad range of plant species. Sclerotia formed by S. sclerotiorum play important roles in both the fungal life cycle and the disease development cycle. Sclerotial exudation during sclerotial development is a characteristic feature of this fungus. In this study, a proteome-level investigation of proteins present in sclerotial exudates was conducted by high-throughput LC-MS/MS analysis. A total of 258 proteins were identified, in which 193 were annotated by GO annotation and 54 were classified by KEGG analysis. Four proteins related to plant cell wall degradation were further validated by measuring the corresponding enzymatic activity of the sclerotial exudates and/or by assessing the gene expression during sclerotial development. Results indicated that the proteins identified in sclerotial exudates help in the development of sclerotia and contribute to host cell necrosis caused by S. sclerotiorum. Furthermore, we proposed that sclerotial exudates can degrade plant cell walls to release carbohydrates that provide nutrition for fungal growth and possibly facilitate fungal cell wall assembly in developing sclerotia.
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