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Climate change is not the only research topic in the Earth and environmental sciences, but few researchers in the discipline work without reference to it. Just as we have depended on them to identify the problem, we look to them for solutions that will help create a better future.
Molecular dynamics simulations for seven members of the Src kinase family have now revealed a conserved step-wise deactivation process, potentially druggable intermediate states, and quantitatively similar thermodynamics and kinetics across the entire family.
Mixed quantum–classical molecular dynamics simulations of Na2 in liquid tetrahydrofuran have revealed that when local specific interactions between a solute and solvent are energetically on the same order as a hydrogen bond, the solvent controls not only bond dynamics but also the chemical identity of simple solutes.
Nucleophilic aromatic substitution reactions have long been thought to occur primarily via stepwise mechanisms. New and sensitive methodology for measuring carbon kinetic isotope effects now shows that most such substitutions actually occur through concerted mechanisms.
Heteroatom doping is a widely used modification method for carbon-based catalysts. Now, chemically defined sp-hybridized nitrogen atoms have been selectively introduced to the acetylene groups in ultrathin graphdiynes, resulting in good catalytic activity for the oxygen reduction reaction in both alkaline and acidic media.
Although ubiquitous throughout chemistry and biology, the structure and transport mechanism of the aqueous proton in solution remain elusive. Through advances in ultrafast broadband 2D IR spectroscopy, the structure of the aqueous proton is revealed to have a charge-delocalized H5O2+ Zundel-like core arrangement with surprisingly persistent structural heterogeneity.
Natural product chemistry remains critical to the discovery of small molecules that possess unique bioactivities. A collaborative approach to studying the phomactin diterpenoid family that spans isolation, chemical synthesis and investigation of their bioactivity is now reported. The novel congeners that were isolated inspired a divergent strategy to achieve their practical preparation and their anti-tumour evaluation.
An enzyme in which a reactive unnatural amino acid functions as a catalytic residue has now been designed. Embedding an aniline side chain into the promiscuous binding pocket of a multidrug resistance regulator endowed the protein scaffold with new-to-nature activities for hydrazone and oxime formation.
Strained organic compounds have long fascinated the chemistry community. Heterocyclic allenes are particularly interesting strained intermediates, but their use in synthetic chemistry is rather scarce. Now, an experimental and computational study of azacyclic allenes demonstrates that heteroatom-containing cyclic allenes can be harnessed for the construction of complex molecular scaffolds, including those that bear multiple stereogenic centres.
Membranes with high selectivity and high permeance that allows rapid passage of solvent molecules are desirable for efficient separation processes. Microporous conjugated-polymer membranes have now been fabricated through surface-initiated polymerization. These membranes are capable of ultrafast organic-solvent nanofiltration because of the high porosity and pore interconnectivity originating from the rigid skeleton.
A simple amino acid can be recognized by a synthetic catalyst in a process that initiates the sequential reduction of cyclic dehydropeptides. An experimental and theoretical study provides evidence for a unique mechanism that involves unidirectional reduction to set four stereocentres around a macrocyclic ring.
On copper catalysts, Cuδ+ sites play a key role in the electrochemical reduction of CO2 to C2 hydrocarbons, however, they are prone to being reduced (to Cu0) themselves. Now, a Cuδ+-based catalyst is reported that is stable for in excess of ~40 hours while electrochemically reducing CO2 to multi-carbon hydrocarbons and that exhibits a Faradaic efficiency for C2 of ~80%.
Triplet–triplet energy transfer activation of disulfides enables the chemoselective anti-Markovnikov hydroalkyl/aryl thiolation of alkenes and alkynes—and can also be used for the biologically important hydromethylthiolation reaction. This fast disulfide–ene reaction is biocompatible and is tolerant of a wide range of functional groups. The triplet–triplet energy transfer sensitization process was studied in detail with transient absorption spectroscopy.
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