Stereoselective production of trans-4-substituted cyclohexane-1-amines—including a key intermediate in the synthesis of antipsychotic drug cariprazine—remains challenging. Here, the authors develop a process catalyzed by a single transaminase to produce trans-4-substituted cyclohexane-1-amines from the corresponding cis/trans-diastereomeric mixtures via a cis-deamination approach in continuous-flow, to achieve a dynamic cis-to-trans isomerization.

Asparaginyl ligases have been utilized as valuable tools for protein engineering, such as through site-specific bioconjugation or surface modification, however, their application is limited due to time-consuming preparation processes and unstable activities. Here, the authors develop a truncated protein ligase OaAEP1-C247A-aa55-351 from an OaAEP1-C247A mutant, which simplifies the preparation steps, tolerates a wider pH range, and enhances the catalytic activities by using efficient recognition and nucleophile motifs.

Transfer learning is known to enhance molecular property prediction in limited data sets, however, negative transfer due to insufficient relatedness between source and target tasks continues to be a major challenge. Here, the authors develop a principal gradient-based measurement to evaluate the quantitative transferability from the source property to the target property before applying transfer learning, significantly improving the transfer learning performance.

Understanding the stability and activity of freeze-dried bio-macromolecules at low degrees of hydration is crucial for pharmaceutical and food industries, however, the building of in silico models for dynamical studies at a molecular level needs careful consideration. Here, the authors propose a modelling protocol that mimics experimental protein lyophilization, and proteins in weakly hydrated amorphous states, and validate it against experimental neutron scattering data.

Identifying molecular properties of compounds that best correlate with outer membrane permeation and growth inhibition could guide the discovery of new antibiotics. Here, the authors evaluate 174 molecular descriptors in 1260 antimicrobial compounds and study their correlations with antibacterial activity in Gram-negative Pseudomonas aeruginosa to derive a statistical protocol to identify mechanistic predictors of outer membrane permeation.

Water at the surface of proteins is known to be critically important in maintaining their conformation and function, but the dynamics of the backbone hydration of peptides remains somewhat elusive. Here, the authors study the hydrogen-bonding structural dynamics of N-ethylpropionamide, a β-peptide model, in heavy water using nonlinear infrared spectroscopy and MD simulations.

FAIR (findable, accessible, interoperable and reusable) data practices are necessary to expedite knowledge discovery, encourage collaboration, and optimise resource use, fostering a robust foundation for future scientific progress. Here, the authors explore the use of FAIR practices to advance materials chemistry research, examining key repositories, highlighting their role in sharing scientific data, and examining the accessibility of these approaches.

Communications Chemistry is pleased to introduce a Collection of articles focused on organomediated polymerization. Here, the Guest Editors highlight the themes within and look towards the future of this research field.

Boroxines, resulting from the reversible dehydration of boronic acids, have been incorporated as structural units into functional materials and molecular assemblies, but their applicability is restricted to non-aqueous environments owing to their inherent water instability. Now, a boroxine structure spontaneously formed from the 2-hydroxyphenylboronic acid dimer enables water-compatible dynamic B–O covalent bonds, expanding their future applicability.

Covalent cysteine labeling is an important tool in protein modification, however, current methodologies suffer from limited reactivities and require the prior synthesis of individual derivative reagents. Now, a covalent cysteine labeling method that converts the cysteinyl thiol into episulfonium electrophiles in situ has been developed, enabling reactions with various nucleophiles in one step.

Pomalidomide is an E3 ligase recruiter exploited by PROTACs to degrade target proteins, but its application is hampered by the off-target degradation of other vital endogenous zinc finger (ZF) proteins. Now, the off-target ZF binding of pomalidomide-based PROTACs is evaluated by a high-throughput imaging screening platform, and minimization of off-target degradation as well as enhanced potency are achieved through selective functionalization at the C5 position of the phthalimide ring.