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…
Abstract Over the last few decades, allenes have evolved from objects of curiosity to central elements of organic synthesis. Among them, N-allenamides, allenes featuring an electron-withdrawing group on the nitrogen, stand out for their great stability and versatility. Their unique reactivity has…
Abstract IspG (also known as GcpE) is a key [4Fe-4S] metalloenzyme that catalyzes the penultimate step of the methylerythritol phosphate (MEP) pathway, a well-established target for the development of new antimicrobials. This oxygen-sensitive enzyme mediates the reductive dehydroxylation of 2-C-met…
Abstract Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense of full configuration interaction) formulation of…
Abstract The intricate interplay between brain iron homeostasis and pathological α-Synuclein (αSyn) in Parkinson's Disease (PD) is still unclear. αSyn is the primary protein involved in disease progression and promotes cytotoxicity by impairing dopamine synthesis, mitochondrial dysfunction and…
Abstract The failure of the therapeutic administration of superoxide dismutase (SOD) and catalase (CAT) enzymes to prevent oxidative stress has fostered the development of metal complexes that are capable of mimicking their activity. In the present work, two new pyridine azacyclophane ligands…
Abstract In this study, we present an atomic-level structural investigation of the magainin 2 antimicrobial peptide reconstituted in extended lipid bilayers that closely mimic the composition of bacterial membranes. Using state-of-the-art solid-state NMR spectroscopy, we show that within…
Abstract The 1:1 complex of a bis(acridinium-Zn(II)porphyrin) host and a tetrapyridyl free-base porphyrin guest shows a remarkable interplay of energy and electron transfer (eT) processes, finely tuned by the solvent polarity or the selection of the photoexcited component. A more polar environment…
Abstract Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129 (4), 1143−1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive, in this paper, the ensuing static linear response theory, thus allowing for an in-principle exact evaluation of…
Abstract Vectofusin (VF) is a histidine-rich amphipathic peptide designed to enhance lentiviral transduction for gene therapeutic applications, where its assembly into fibrils requires polyvalent anions. In this study, we used solid-state NMR, transmission electron microscopy, and titration…
