Abstract An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the N - centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative discontinuity problem of DFT for fractional electron…
Abstract Influencing electron distribution within a coordination complex bearing redox-active ligands offers the possibility to foster new reactivities. This redistribution can involve electrons but also protons or more elaborate chemical groups. Often perceived as a liability, chemical…
Abstract Ground-state electronic structure calculations using Kohn–Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter physics. KS-DFT can be extended to model electronic…
Abstract The development of copper-responsive magnetic resonance imaging (MRI) probes remains limited by the scarcity of robust strategies capable of operating under physiological conditions and within complex biological environments. Here we report CuII-responsive MRI contrast agents (CAs) which…
Abstract Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn–Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic density are mapped onto a fictitious…
Abstract In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) (J. Chem. Theory Comput. 2025 21 10293), where the in-principle exact formalism of DFT is…
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…
