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The central point of this work concerns the delicate balance between neutral and zwitterionic resonance structures that governs the relative barrier height for the crucial C2-C3 and C3-C4 bond rotations. Finally, a set of calculations on yet unreported derivatives highlights how this balance and hence the barrier heights can be tuned through variation of the donor-acceptor strength as well as the solvent polarity.Misfolded amyloid peptides are neurotoxic molecules associated with Alzheimer's disease. The Aβ21-30 peptide fragment is a decapeptide fragment of the complete Aβ42 peptide which is a hypothesized cause of Alzheimer's disease via amyloid fibrillogenesis. Aβ21-30 is investigated here with a combination of NMR (nuclear magnetic resonance) spectroscopy experiments and molecular dynamics simulations with experiment directed simulation (EDS). EDS is a maximum entropy biasing method that augments a molecular dynamics simulation with experimental data (NMR chemical shifts) to improve agreement with experiments and thus accuracy. EDS molecular dynamics shows that the Aβ21-30 monomer has a β turn stabilized by the following interactions S26-K28, D23-S26, and D23-K28. NMR, total correlation spectroscopy, and rotating frame Overhauser effect spectroscopy experiments provide independent agreement. Subsequent two- and four-monomer EDS simulations show aggregation. Diffusion coefficients calculated from molecular simulation also agreed with experimentally measured values only after using EDS, providing independent assessment of accuracy. This work demonstrates how accuracy can be improved by directly using experimental data in molecular dynamics of complex processes like self-assembly.The coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has led to more than 20 million people infected worldwide with an average mortality rate of 3.6%. This virus poses major challenges to public health, as it not only is highly contagious but also can be transmitted by asymptomatic infected individuals. COVID-19 is clinically difficult to manage due to a lack of specific antiviral drugs or vaccines. In this article, Chinese therapy strategies for treating COVID-19 patients, including current applications of traditional Chinese medicine (TCM), are comprehensively reviewed. Furthermore, 72 small molecules from natural products and TCM with reported antiviral activity against human coronaviruses (CoVs) are identified from published literature, and their potential applications in combating SARS-CoV-2 are discussed. Among these, the clinical efficacies of some accessible drugs such as remdesivir (RDV) and favipiravir (FPV) for COVID-19 are emphatically summarized. We hope this review provides a foundation for managing the worsening pandemic and developing antivirals against SARS-CoV-2.The palladium-catalyzed O-allylation of α-hydroxyphosphonates and α-hydroxyamides obtained from Pudovik and Passerini multicomponent reactions has allowed interesting and highly straightforward access to a variety of building blocks for product diversification. These post-functionalizations include a selective base- or ruthenium hydride-mediated isomerization/Claisen rearrangement cascade and a ring-closing metathesis that allows access to a variety of diversely functionalized phosphono-oxaheterocycles.Mammalian microbiomes encode thousands of biosynthetic gene clusters (BGCs) and represent a new frontier in natural product research. We recently found an abundance of quorum sensing-regulated BGCs in mammalian microbiome streptococci that code for ribosomally synthesized and post-translationally modified peptides (RiPPs) and contain one or more radical S-adenosylmethionine (RaS) enzymes, a versatile superfamily known to catalyze some of the most unusual reactions in biology. In the current work, we target a widespread group of streptococcal RiPP BGCs and elucidate both the reaction carried out by its encoded RaS enzyme and identify its peptide natural product, which we name streptosactin. Streptosactin is the first sactipeptide identified from Streptococcus spp.; it contains two sequential four amino acid sactionine macrocycles, an unusual topology for this compound family. Bioactivity assays reveal potent but narrow-spectrum activity against the producing strain and its closest relatives that carry the same BGC, suggesting streptosactin may be a long-suspected fratricidal agent of Streptococcus thermophilus. Our results highlight mammalian streptococci as a rich source of unusual enzymatic chemistries and bioactive natural products.China is the world's largest producer and consumer of coal, but the country has recently set ambitious targets for cleaner energy sources. These include goals to capture and utilize methane from coal seams as a source of unconventional natural gas. We investigate the impacts of using coal methane to displace coal power plants and residential coal combustion across northern China. We compare the greenhouse gas emissions, air quality, and public health impacts of several scenarios for coal methane utilization. We find that China's existing goals would decrease the country's total carbon emissions by ∼2.3% (284 million tons CO2eq). Furthermore, these reductions are dominated by mitigated methane emissions and therefore confer a much larger climate benefit than would be expected from other forms of natural gas. Our results also indicate that the air quality and health impacts strongly depend on how the methane is utilized. Using the methane to displace coal-fired electricity would reduce annual mean ambient PM2.5 concentrations by up to >2.5 μg/m3 and prevent up to 9290 premature mortalities annually (95% confidence interval 7862-9992). By contrast, utilizing coal methane in home heating yields smaller changes to ambient air quality (∼0.6 μg/m3), but improvements to indoor air quality could produce comparable reductions in premature mortality.Underground flows of acidic fluids through fractured rock can create new porosity and increase accessibility to hazardous trace elements such as arsenic. In this study, we developed a custom microfluidic cell for an in operando synchrotron experiment using X-ray attenuation. The experiment mimics reactive fracture flow by passing an acidic fluid over a surface of mineralogically heterogeneous rock from the Eagle Ford shale. Over 48 h, calcite was preferentially dissolved, forming an altered layer 200-500 μm thick with a porosity of 63-68% and surface area >10× higher than that in the unreacted shale as shown by xCT analyses. Calcite dissolution rate quantified from the attenuation data was 3 × 10-4 mol/m2s and decreased to 3 × 10-5 mol/m2s after 24 h because of increasing diffusion limitations. selleck chemical Erosion of the fracture surface increased access to iron-rich minerals, thereby increasing access to toxic metals such as arsenic. Quantification using XRF and XANES microspectroscopy indicated up to 0.5 wt % of As(-I) in arsenopyrite and 1.
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