Abstract Spin crossover (SCO) is a well-established phenomenon by which transition-metal complexes can reversibly switch between low- and high-spin states, a phenomenon widely studied in materials chemistry. Recently, transition metal complexes that exhibit SCO have attracted increasing attention…
Abstract A chemical-to-electrochemical signal transduction is reported based on the tandem switching of a bis-acridinium macrocycle and a proflavine derivative. Molecular recognition triggers a simultaneous guest–host transformation converting the acridinium units into their redox-inactive acridane…
Abstract A highly diastereoselective synthesis of cationic permethylated α- and β-cyclodextrins (α-CDs and β-CDs), incorporating a quaternary ammonium unit bridging two adjacent glucose units, has been developed. This novel methodology provides access to amphipathic α-CDs equipped with an…
Tweet The IFM team is glad to announce that their recent investigation on the impact of AI-driven technologies on virtual screening is out. Our work suggests a new role for co-folding methods like Boltz2 in the drug discovery pipeline with potentially increased enrichments. It will be exciting to…
Abstract Laser-induced transitions from the perturbed J0+u , v′= 0 − 2 ∼ G 0+u , v′= 62 − 68 system to the X1Σ+g (0+g) ground state of dicopper have been investigated experimentally and theoretically. Upon excitation of specific rotational levels, long progressions to vibrational levels are…
Abstract Antimicrobial peptides (AMPs) are hoped to complement classical antibiotics in view of increasing microbial resistance. We investigated two members of a family of designed cyclic AMPs with different activity and selectivity. The cyclic hexapeptides are rich in arginine and tryptophan and…
Abstract The interaction between transition-metal ions and amyloid-β (Aβ) peptides is linked to the pathogenesis of Alzheimer's disease. X-ray absorption spectroscopy is widely used to investigate the coordination of these metal–peptide complexes, but exposure to synchrotron radiation can induce…
Abstract The inertness of copper(II) complexes can be critical for applications such as 64Cu positron emission tomography (PET). Sequence analysis of the simple peptidic amino terminal Cu(II)- and Ni(II)-binding (ATCUN) motif showed a significant improvement by introducing a tryptophan at position…
Abstract Metal-free β- and Z-selective hydrocyanation of terminal ynamides using TMSCN and TBAF is described. The transformation proceeds with excellent regio- and stereoselectivity, delivering exclusively Z-configured tertiary enamides. Treatment with TMSOTf promotes clean Z to E isomerization.…
Abstract Although the presence of sulfur in amber has been previously reported, its origins and nature are not precisely known. The recent identification by NMR of sulfides related to tricyclic resin acids in a Cretaceous amber sample unambiguously showed that sulfur occurs in amber as organic…
Abstract Quasi-optical experiments are emerging as a powerful technique to probe magnetic transitions in molecular spin systems. However, the simultaneous presence of the electric- and magnetic-dipole induced transitions poses the challenge of discriminating between these two contributions. In…
Abstract The Independent Gradient Model (IGM) reveals interaction signatures by analyzing the electron density (ED) gradient. In this report it is used to analyze the variations of the electronic structure of a molecular system undergoing, along a series of highly sampled Intrinsic Reaction…
Abstract Apolipoprotein A-I (apoA-I) mimetic peptides, inspired by the principal protein component of high-density lipoprotein, self-assemble with lipids to form discoidal nanodiscs widely used in biomedical research and as versatile scaffolds for characterization of membrane proteins in structural…
Abstract Using antimicrobial peptides as a template, triazolium-based peptoids were designed with strong and selective antibacterial activities. To probe their mechanism, eight distinct peptoids were investigated using biophysical methods with lipid bilayers modeling bacterial or eukaryotic…
Abstract Over the past three decades, Single-Molecule Magnets (SMMs) have demonstrated consistently higher barriers for magnetization reversal (Ueff) and blocking temperatures (TB), exhibiting extremely slow magnetic relaxation at low temperatures. This and other associated phenomena, provided…
Abstract Conformational dynamics play key roles in molecular reactivity and the development of functional molecular machines. In this study, we investigate the competitive correlation between internal rotations about the C–NR2 bonds and cross-conjugation dynamics in DAMN, DAFN, and their…
Graphical Abstract Ruthenium(II) p-cymene complexes with acylthiourea ligands (1–3) were synthesized and structurally characterized, showing neutral monodentate κ1-S coordination. Computational analyses revealed that ligand–metal bonding is dominated by the sulfur–ruthenium interaction. The…
Graphical Abstract The Independent Gradient Model, applied to the dynamics of carbene ligand insertion into a C–Mn bond, reveals details of electron density redistribution events, challenging earlier assumptions. The unique stereoselectivity of the reaction is rationalised by the joint use of the…
Abstract In the pursuit of CuII-responsive MRI contrast agents with enhanced CuII affinity, we report the synthesis and characterization of two LnIII-DO3A-C3AmpicGH complexes (LnIII = GdIII, EuIII), featuring a tetradentate CuII-binding moiety, along with the corresponding mononuclear CuII-C3AmpicG…
Abstract α-N-Pyridylthiosemicarbazones (PTSC) are anticancer agents that can induce oxidative stress in cells, likely through interactions with metal ions. Redox-active Cu and Fe bind strongly to PTSC, forming complexes Cu-PTSC and Fe-PTSC2. These complexes have been proposed to directly catalyze…
