Themed collection 2022 ChemSci Pick of the Week Collection

49 items
Open Access Perspective

Chemistry must respond to the crisis of transgression of planetary boundaries

Chemistry, the science of transformation of matter, is fundamental to achieving sustainability through ensuring biogeochemical flows do not transgress planetary boundaries. This requires urgent changes in chemistry education, research and industry.

Graphical abstract: Chemistry must respond to the crisis of transgression of planetary boundaries
Open Access Perspective

Umpolung strategies for the functionalization of peptides and proteins

This perspective highlights the growing body of literature that leverages polarity reversal (umpolung reactivity) for the selective modification of proteinogenic functionalities and identifies opportunities for further innovation.

Graphical abstract: Umpolung strategies for the functionalization of peptides and proteins
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Perspective

Can super-resolution microscopy become a standard characterization technique for materials chemistry?

SRM, an advanced nanoscopy technique demands a transition from being a niche sophisticated technique to standard routine method for material characterization. The roadmap of necessary developments through multidisciplinary collaboration is discussed.

Graphical abstract: Can super-resolution microscopy become a standard characterization technique for materials chemistry?
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Review Article

Stability matters, too – the thermodynamics of amyloid fibril formation

The thermodynamics of amyloid formation has largely been neglected compared to kinetic studies. In this review, the current state of the experimental exploration of amyloid thermodynamics is presented and important open questions are highlighted.

Graphical abstract: Stability matters, too – the thermodynamics of amyloid fibril formation
From the themed collection: Amyloids and Protein Aggregation
Open Access Edge Article

A carbapenem antibiotic inhibiting a mammalian serine protease: structure of the acylaminoacyl peptidase–meropenem complex

The structure of porcine AAP (pAAP) in a covalently bound complex with meropenem was determined by cryo-EM to 2.1 Å resolution, showing the mammalian serine-protease inhibited by a carbapenem antibiotic.

Graphical abstract: A carbapenem antibiotic inhibiting a mammalian serine protease: structure of the acylaminoacyl peptidase–meropenem complex
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Coordination unsaturation of vanadium nitride quantum dots boosts low-temperature aerobic oxidation of thiophenic sulfides

Vanadium nitride quantum dots are immobilized on graphene to controllably create coordination-unsaturated edge/corner V sites for the efficient aerobic oxidation of thiophenic sulfides.

Graphical abstract: Coordination unsaturation of vanadium nitride quantum dots boosts low-temperature aerobic oxidation of thiophenic sulfides
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

A photo-switchable molecular capsule: sequential photoinduced processes

The metastable trilacunary heteropolyoxomolybdate [PMo9O31(py)3]3−; py = pyridine) and the ditopic pyridyl bearing diarylethene (DAE) (C25H16N2F6S2) self-assemble via a facile ligand replacement methodology to yield the photo-active molecular capsule [(PMo9O31)2(DAE)3]6.

Graphical abstract: A photo-switchable molecular capsule: sequential photoinduced processes
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Reassessment of N2 activation by low-valent Ti-amide complexes: a remarkable side-on bridged bis-N2 adduct is actually an arene adduct

The complex {(TMEDA)2Li}{[Ti(N(TMS)2)2]2(μ-η22-N2)2} (5-Li) was the only transition metal N2 complex ever reported with two side-on N2 adducts. Reanalysis of 5-Li has revealed that it is an inverse-sandwich toluene adduct, not an N2 adduct.

Graphical abstract: Reassessment of N2 activation by low-valent Ti-amide complexes: a remarkable side-on bridged bis-N2 adduct is actually an arene adduct
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Critical stresses in mechanochemical reactions

The rates of mechanochemical reactions are generally found to increase exponentially with applied stress.

Graphical abstract: Critical stresses in mechanochemical reactions
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Pattern enrichment analysis for phage selection of stapled peptide ligands

To effectively identify helical peptide binders from a phage library, we developed “pattern enrichment analysis,” which finds the enriched three-residue patterns by comparison with a control sample.

Graphical abstract: Pattern enrichment analysis for phage selection of stapled peptide ligands
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Precisely synthesized LiF-tipped CoF2-nanorod heterostructures improve energy storage capacities

A facile but robust method to precisely synthesize well-defined LiF-tipped CoF2-nanorod heterostructures is established.

Graphical abstract: Precisely synthesized LiF-tipped CoF2-nanorod heterostructures improve energy storage capacities
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Calculation of exchange couplings in the electronically excited state of molecular three-spin systems

We present a reliable methodology for the calculation of excited state exchange interactions in molecular three-spin systems. Such calculations will help to establish how to optimise inter-spin communication in photogenerated multi-spin systems.

Graphical abstract: Calculation of exchange couplings in the electronically excited state of molecular three-spin systems
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

End-to-end differentiable construction of molecular mechanics force fields

Graph neural network-based continuous embedding is used to replace a human expert-derived discrete atom typing scheme to parametrize accurate and extensible molecular mechanics force fields.

Graphical abstract: End-to-end differentiable construction of molecular mechanics force fields
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

A fourteen-component high-entropy alloy@oxide bifunctional electrocatalyst with a record-low ΔE of 0.61 V for highly reversible Zn–air batteries

Nanostructured high-entropy materials such as alloys, oxides, etc., are attracting extensive attention because of their widely tunable surface electronic structure/catalytic activity through mixing different elements in one system.

Graphical abstract: A fourteen-component high-entropy alloy@oxide bifunctional electrocatalyst with a record-low ΔE of 0.61 V for highly reversible Zn–air batteries
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Dynamic kinetic resolution of γ,γ-disubstituted indole 2-carboxaldehydes via NHC-Lewis acid cooperative catalysis for the synthesis of tetracyclic ε-lactones

NHC-Lewis acid cooperative catalyzed dynamic kinetic resolution (DKR) of transiently generated γ,γ-disubstituted indole 2-carboxaldehydes leading to the enantioselective synthesis of tetracyclic ε-lactones is reported.

Graphical abstract: Dynamic kinetic resolution of γ,γ-disubstituted indole 2-carboxaldehydes via NHC-Lewis acid cooperative catalysis for the synthesis of tetracyclic ε-lactones
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Interrogating the thionium hydrogen bond as a noncovalent stereocontrolling interaction in chiral phosphate catalysis

Transferable selectivity profiles allow data from intermolecular reactions using iminium substrates to be applied to predict intramolecular reactions involving thioniums.

Graphical abstract: Interrogating the thionium hydrogen bond as a noncovalent stereocontrolling interaction in chiral phosphate catalysis
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening

We identified two drug-like antitubercular hits with submicromolar inhibition constants against the target 1-deoxy-D-xylulose-5-phosphate synthase (DXPS) with a new mode of action and promising activity against drug-resistant tuberculosis.

Graphical abstract: Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Accelerating the end-to-end production of cyclic phosphate monomers with modular flow chemistry

A semi-continuous flow platform allows the safer end-to-end production of cyclic phosphate monomers providing an easier access to polyphosphoesters and their applications.

Graphical abstract: Accelerating the end-to-end production of cyclic phosphate monomers with modular flow chemistry
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Highly contorted superhelicene hits near-infrared circularly polarized luminescence

This twisted superhelicene employed its twists and loops to shine chiral emission into the NIR region. The proof of its promising applicability in optoelectronic devices is the analogous chiroptical properties obtained in solution and thin films.

Graphical abstract: Highly contorted superhelicene hits near-infrared circularly polarized luminescence
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Determination of the critical chain length for macromolecular crystallization using structurally flexible polyketones

Critical chain length dividing small-molecule crystallization from macromolecular crystallization was determined for discrete polyketones to be as short as pentamer.

Graphical abstract: Determination of the critical chain length for macromolecular crystallization using structurally flexible polyketones
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids

The interplay of fluorination, flexibility, and mass affects the transport properties of imide ionic liquids. Here we show how the combination of experimental and theoretical techniques can disentangle such confounding variables.

Graphical abstract: Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Towards clustered carbonyl cations [M3(CO)14]2+ (M = Ru, Os): the need for innocent deelectronation

Trimeric M3(CO)12 (M = Ru, Os) reacts with typical inorganic oxidants to unwanted side products. Yet, the 9,10-dichlorooctafluoroanthracene radical cation deelectronates these under CO pressure to give the first homotrimetallic [M3(CO)14]2+ salts.

Graphical abstract: Towards clustered carbonyl cations [M3(CO)14]2+ (M = Ru, Os): the need for innocent deelectronation
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies

The design of (1) Möbius aromatic interlocked boron wheel Mn2B10H10, (2) Hückel aromatic boron analogs of naphthalene (M2@B10H8; M = Mn and Fe), and (3) metal boride monolayers (FeB5 and Fe2B5), creating a molecules to materials continuum.

Graphical abstract: From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies
From the themed collection: Emerging Frontiers in Aromaticity
Open Access Edge Article

Stereoselective peptide catalysis in complex environments – from river water to cell lysates

The reactivity, stereo-, and chemoselectivity of a tripeptide are so high that it catalyzes conjugate addition reactions with high stereoselectivity in complex compound mixtures—even in cell lysates.

Graphical abstract: Stereoselective peptide catalysis in complex environments – from river water to cell lysates
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Supramolecular encapsulation of redox-active monomers to enable free-radical polymerisation

Extended polymeric structures based on redox-active species are of great interest in emerging technologies related to energy conversion and storage.

Graphical abstract: Supramolecular encapsulation of redox-active monomers to enable free-radical polymerisation
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Mesoporous sodium four-coordinate aluminosilicate nanoparticles modulate dendritic cell pyroptosis and activate innate and adaptive immunity

Na-IVAl-DMSN acts as both antigen carriers and modulators to “hyperactivate” dendritic cells (DCs) via potassium (K+) efflux dependent pyroptosis, eventually leading to enhanced adaptive and innate immunity.

Graphical abstract: Mesoporous sodium four-coordinate aluminosilicate nanoparticles modulate dendritic cell pyroptosis and activate innate and adaptive immunity
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Chain end-group selectivity using an organometallic Al(III)/K(I) ring-opening copolymerization catalyst delivers high molar mass, monodisperse polyesters

A heterodinuclear Al(III)/K(I) organometallic ring-opening copolymerization catalyst shows exceptional rates, end-group selectivity and good loading tolerance to deliver monodisperse polyesters with molar masses up to 91 kg mol−1.

Graphical abstract: Chain end-group selectivity using an organometallic Al(iii)/K(i) ring-opening copolymerization catalyst delivers high molar mass, monodisperse polyesters
Open Access Edge Article

Expanding the hydride chemistry: antiperovskites A3MO4H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides

The synthesis, structures and electronic properties of the first four heteroanionic compounds containing both hydride and transition oxometalate ions are reported.

Graphical abstract: Expanding the hydride chemistry: antiperovskites A3MO4H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

In situ lattice tuning of quasi-single-crystal surfaces for continuous electrochemical modulation

We reported a new method capable of adjusting the lattice structure of solid surfaces with sub-angstrom precision and achieved in situ and continuous control over electrochemical activity.

Graphical abstract: In situ lattice tuning of quasi-single-crystal surfaces for continuous electrochemical modulation
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

CO reductive oligomerization by a divalent thulium complex and CO2-induced functionalization

The divalent thulium complex [Tm(Cpttt)2] activates CO to form reductive CO dimerization or trimerization products. These complexes further react with electrophiles, including CO2, yielding multicarbon oxygenates and original C–H activation products.

Graphical abstract: CO reductive oligomerization by a divalent thulium complex and CO2-induced functionalization
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Biocatalytic cascades and intercommunicated biocatalytic cascades in microcapsule systems

Dynamic dimerization of GOx-loaded microcapsules with β-gal//hemin/G-quadruplex-bridged T1/T2-loaded microcapsules guides the bi-directional intercommunication of the three catalysts cascade.

Graphical abstract: Biocatalytic cascades and intercommunicated biocatalytic cascades in microcapsule systems
From the themed collection: Biocatalysis: A cross-journal collection
Open Access Edge Article

Parallel imaging of coagulation pathway proteases activated protein C, thrombin, and factor Xa in human plasma

Using a collection of natural and unnatural amino acids, we synthesized a set of fluorescent activity-based probes for the fast, direct, and simultaneous detection of coagulation factors in human plasma.

Graphical abstract: Parallel imaging of coagulation pathway proteases activated protein C, thrombin, and factor Xa in human plasma
From the themed collection: 2022 Chemical Science HOT Article Collection
Open Access Edge Article

Programmable alignment media from self-assembled oligopeptide amphiphiles for the measurement of independent sets of residual dipolar couplings in organic solvents

We report a programmable strategy to construct multi-alignment media via peptide self-assembly for the measurement of independent sets of residual dipolar couplings (RDCs).

Graphical abstract: Programmable alignment media from self-assembled oligopeptide amphiphiles for the measurement of independent sets of residual dipolar couplings in organic solvents
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Variable control of the electronic states of a silver nanocluster via protonation/deprotonation of polyoxometalate ligands

The electronic states of Ag nanoclusters were reversibly controlled driven by protonation/deprotonation of polyoxometalate ligands.

Graphical abstract: Variable control of the electronic states of a silver nanocluster via protonation/deprotonation of polyoxometalate ligands
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Fabrication of a family of atomically precise silver nanoclusters via dual-level kinetic control

A dual-level kinetic control was exploited to fabricate a family of atomically precise silver nanoclusters.

Graphical abstract: Fabrication of a family of atomically precise silver nanoclusters via dual-level kinetic control
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

A sequential cyclization/π-extension strategy for modular construction of nanographenes enabled by stannole cycloadditions

Stannoles are introduced as a new, spontaneously aromatizing diene for [4 + 2] cycloadditions that can be easily introduced into diverse conjugated systems, facilitating the efficient synthesis of complex PAHs and their π-extension.

Graphical abstract: A sequential cyclization/π-extension strategy for modular construction of nanographenes enabled by stannole cycloadditions
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition

In ruthenium catalysts for olefin metathesis, carbene ligands of high trans influence/effect suppress decomposition via β-H elimination, but increase susceptibility to bimolecular decomposition.

Graphical abstract: The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity

Benchmarked van der Waals density functional theory calculations are used to create a force-field to describe biomolecule interactions at the aqueous MoS2 interface, which can recover interfacial biomolecule adsorption with high structural fidelity.

Graphical abstract: Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan

We demonstrate the facile synthesis and characterization of stereoregular polysaccharides from the biomass-derived platform molecule levoglucosan via metal-triflate mediated cationic-ring opening polymerization.

Graphical abstract: Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan
Open Access Edge Article

Data-driven discovery of cardiolipin-selective small molecules by computational active learning

We present a data-driven approach combining deep learning-enabled active learning with coarse-grained simulations and alchemical free energy calculations to discover small molecules to selectively permeate cardiolipin membranes.

Graphical abstract: Data-driven discovery of cardiolipin-selective small molecules by computational active learning
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Hydridotetrylene [Ar*EH] (E = Ge, Sn, Pb) coordination at tantalum, tungsten, and zirconium

Low valent cations of tin and lead were used to form hydridotetrylene coordination compounds. The mobility of the hydrogen substituent was investigated in deprotonation equilibria as well as in 1,2-H-shift reactions.

Graphical abstract: Hydridotetrylene [Ar*EH] (E = Ge, Sn, Pb) coordination at tantalum, tungsten, and zirconium
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Temperature triggered alternating copolymerization of epoxides and lactones via pre-sequenced spiroorthoester intermediates

We report the alternating copolymerization of caprolactone and epoxide through the in situ formation of pre-sequenced spiroorthoester monomer.

Graphical abstract: Temperature triggered alternating copolymerization of epoxides and lactones via pre-sequenced spiroorthoester intermediates
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions

PIGNet, a deep neural network-based drug–target interaction model guided by physics and extensive data augmentation, shows significantly improved generalization ability and model performance.

Graphical abstract: PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Primary trifluoroborate-iminiums enable facile access to chiral α-aminoboronic acids via Ru-catalyzed asymmetric hydrogenation and simple hydrolysis of the trifluoroborate moiety

Starting with potassium acyltrifluoroborates (KATs), N-unprotected chiral α-aminoboronic acids are prepared in three simple steps without chromatography. This facile methodology will tap the broad potential of these valuable compounds.

Graphical abstract: Primary trifluoroborate-iminiums enable facile access to chiral α-aminoboronic acids via Ru-catalyzed asymmetric hydrogenation and simple hydrolysis of the trifluoroborate moiety
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

CO2-responsive Pickering emulsions stabilized by soft protein particles for interfacial biocatalysis

An unprecedented strategy was proposed for recycled interfacial biocatalysis in a CO2-responsive emulsion stabilized by soft protein particles. The recycled enzyme maintained its catalytic activity, with a conversion yield over 90% after 30 cycles.

Graphical abstract: CO2-responsive Pickering emulsions stabilized by soft protein particles for interfacial biocatalysis
From the themed collection: Biocatalysis: A cross-journal collection
Open Access Edge Article

Inducing a pH-dependent conformational response by competitive binding to Zn2+ of a series of chiral ligands of disparate basicity

A chemical system comprising a series of chiral acids of differing pKa, a metal, and a conformationally labile chromophore responds to pH with a CD spectrum that reports the absolute stereochemistry of the most basic anion in the mixture.

Graphical abstract: Inducing a pH-dependent conformational response by competitive binding to Zn2+ of a series of chiral ligands of disparate basicity
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Solvent coordination to palladium can invert the selectivity of oxidative addition

In the presence of the bulky monophosphine PtBu3, palladium usually prefers to react with Ar–Cl over Ar–OTf bonds. However, strongly coordinating solvents can bind to palladium, inducing a reversal of selectivity.

Graphical abstract: Solvent coordination to palladium can invert the selectivity of oxidative addition
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

How many more polymorphs of ROY remain undiscovered

Crystal structure prediction suggests that the low-energy polymorphs of ROY have already been found, but a new high-pressure form is predicted.

Graphical abstract: How many more polymorphs of ROY remain undiscovered
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Edge Article

Fluorescent supramolecular polymers of barbiturate dyes with thiophene-cored twisted π-systems

Two barbiturate dyes with regioisomeric thiophene-cored twisted π-systems show strongly enhanced emission through supramolecular polymerization. The supramolecular polymers thus formed exhibit distinct emission colors and degree of agglomeration.

Graphical abstract: Fluorescent supramolecular polymers of barbiturate dyes with thiophene-cored twisted π-systems
From the themed collection: 2022 ChemSci Pick of the Week Collection
49 items

About this collection

In 2018, the Chemical Science Editorial Team launched ‘ChemSci Pick of the Week’ as a means to select and promote our favourite articles from the week and share them with the wider chemical community. This on-going web collection showcases all ChemSci Picks from 2022.

All ChemSci Picks are promoted via Twitter and have an accompanying news article posted via our website.

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