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Promising treatments for neurogenerative disorders may involve targeting kinetic intermediates, including α-synuclein oligomers. Here a kinetic method for quantifying oligomer populations is used to screen small molecule inhibitors of oligomerisation and gain mechanistic insight into their modes of action.
Owing to their electron-withdrawing nature, nitro-groups are desirable in the design of electron-deficient light-sensitizing aromatic π-conjugated molecules, but most nitro-aromatics are not fluorescent. Here, the authors show how balanced donor-acceptor coupling ensures fast radiative deactivation and slow intersystem crossing in bis-nitrotetraphenylpyrrolopyrroles.
Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information on the static protein structure.
Flexible metal–organic frameworks that undergo structural transformations upon gas sorption show great promise for applications in gas storage and separation, but accurately describing their stepped isotherms and hysteresis remains a challenge. Here, the authors introduce an empirical model to describe hysteretic MOF sorption isotherms and determine their temperature dependence, which is asymptotic at low temperatures.
Statistical models applied to spectroscopic data offer a promising alternative to lab-based assays for forensic analysis. Here human blood is distinguished from that of 11 animal species using attenuated total reflection Fourier transform-infrared spectroscopic data.
Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (111) facet of six transition metals.
Sequence-defined molecules are promising for data storage applications, but synthesizing long sequences is typically required to achieve a high data storage capacity. Here the authors synthesize a library of different sequence-defined tetramers and hexamers and demonstrate that mixtures of these short sequence-defined oligomers can store up to 64.5 bit.
Dynamic nuclear polarization coupled with 15N magnetic resonance imaging can afford quantitative imaging of biologically important metal ions. Here the authors prepare 15N-enriched, d6-deuterated tris(2-pyridylmethyl)amine as an MRI sensor for freely available Zn2+.
Quick and accurate measurements of specific metabolites are critical to diagnose certain pathological conditions, but quantification methods for relatively low molecular-weight metabolites are limited. Here, the water-soluble pillar[6]arene is used to specifically and quantitatively detect 1-methylnicotinamide in crude urinary samples.
L-amino acid oxidases can convert racemic amino acids to D-isomers, but stable and structure-determined oxidases are scarce. Here, the authors report the structures, stabilities, and activities of two ancestral L-amino acid oxidases.
High- and ultra-performance liquid chromatography are valuable tools for the identification of components in complex mixtures, but these instruments lack sample stirring capabilities. Here the authors design an automated device that enables continuous stirring of samples inside an ultra-performance liquid chromatography system, and can be reproduced and modified using 3D printing technology.
High-order cycloaddition reactions are useful for the construction of polycycles in a single step, but versions that induce asymmetry are limited. Here the authors report the construction of asymmetric polycycles via N-heterocyclic carbene-catalyzed hetero-[10 + 2] cycloaddition of indole-2-carbaldehydes with trifluoromethyl ketone derivatives.
Molecular spin processors are promising for quantum computing, but for universal applicability the available computational space needs to be expanded beyond three qubits while retaining the ability to perform universal quantum operations. Here, the authors report dissymetric molecular Gadolinium(III) dimers acting as 6-qubit quantum processors.
Chemical reactors that can maintain a non-equilibrium state allow for the study of chemical reactions at out-of-equilibrium conditions. Here the authors design a hydrogel with flow-through channels as a simple reactor that possesses a spatiotemporal non-equilibrium system.
Non-alcoholic steatohepatitis demands multiple modes of action for robust therapeutic efficacy. Here the authors design and optimize a triple modulator of farnesoid X receptor and peroxisome proliferator-activated receptors α and δ that counteracts hepatic inflammation and reverses hepatic fibrosis in mice.
The force fields used in molecular simulations typically assign varied Lennard-Jones parameters to the atoms of a given element, depending on the neighborhood of each atom in the chemical graph of a compound, but optimizing so many parameters without overfitting is challenging. Here, the authors provide evidence that far fewer LJ parameters may be needed.
The 1-aryl-tetrahydroisoquinoline moiety is a desirable synthetic target, but generating single enantiomers of THIQ products is synthetically challenging. Here the authors demonstrate that the M97V variant of enzyme norcoclaurine synthase catalyzes the synthesis of (1 S)-aryl-THIQs in high yields and enantiomeric excesses.
Co-assembly of peptide mixtures can yield interesting materials, but predictive understanding of assembly pathways is lacking. Here the self- and co-assembly preferences of oppositely-charged peptides are systematically studied experimentally and by molecular dynamics simulations.
Low-bandgap polymers hold great potential for photocatalytic generation of hydrogen peroxide, but increasing catalytic activity remains challenging. Here, a solar-to-chemical conversion efficiency of 0.7 % is reached for a resorcinol-formaldehyde resin powder prepared via acid-catalyzed high-temperature hydrothermal synthesis.
Self-assembling peptides have broad biomedical relevance, but the relationship between molecular properties of monomers, intermediates and the supramolecular assembly process remains somewhat elusive. Here, studies of fibril-forming surfactant-like peptides with different β-sheet propensities and charged residues show that the amount of formed peptide nanofibers is defined by oligomeric nucleation propensities.
