Eldorado - Repositorium der TU Dortmund

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Aktuellste Veröffentlichungen

Integrative analysis of dynamic allostery and hydration networks in p38α Map kinase using Nuclear Magnetic Resonance and molecular dynamics simulations
(2026) Roy Acharyya, Suchandra; Linser, Rasmus; Bernardi, Rafael C.
Protein kinases are major therapeutic targets, but the high conservation of their ATP-binding sites limits the development of selective inhibitors. This has increased interest in kinase conformational ensembles and long-range allosteric communication as alternative routes for selective modulation. Here, p38α MAP kinase was used as a model system to investigate how dynamic communication across the kinase domain regulates structure, stability, hydration, and ligand response. Large-scale molecular dynamics simulations combined with dynamical network analysis identified key residues that mediate communication between the N- and C-lobes and connect functional regions including the activation loop, hinge, lipid-binding domain, and cryptic allosteric pocket. These predictions were experimentally tested using NMR spectroscopy, biochemical activity assays, and selected p38α mutants in the presence and absence of an active-site inhibitor. A second part of the study focused on Asp168, the conserved aspartate of the DFG motif, which is essential for catalytic activity and activation-loop organisation. Mutation of this residue induced long-range effects beyond the active site, altering thermal stability, residue-level flexibility, cross-lobe correlations, ligand behaviour, and hydration networks in distal pockets. In particular, D168A reorganised water-associated signals around the activation loop and lipid pocket, obtained through experimental solution and solid-state NMR and bolstered by molecular dynamics simulations, demonstrating that perturbation of a catalytic DFG residue can reshape both protein dynamics and solvent organisation across the kinase domain. Together, these results provide atomistic insight into how local perturbations propagate through p38α to regulate allosteric communication. This integrated computational and experimental structural-biology framework to understand the dynamic allostery functioning within the kinase may guide the rational design of selective allosteric kinase modulators that exploit dynamic and hydration-mediated regulatory networks rather than conserved active-site features alone.
Enhanced superconductivity in proximity to peaks in densities of states
(arXiv, 2026-09-08) Althüser, Joshua; Eremin, Ilya M.; Uhrig, Götz S.
For the BCS theory of superconductivity, the electron-phonon interaction is transformed to an attractive electron-electron interaction in the vicinity of the Fermi energy only. At the same time, its formal derivation using a unitary transformation reveals that the electrons attract one another whenever their energies do not differ by more than the phonon energy 𝜔D , independent of closeness to the Fermi energy. Consequently, the order parameter becomes finite even away from the Fermi level. Yet, for small interactions, its magnitude is usually small and can be safely ignored, justifying the BCS approximation. Intriguingly, we find that an accumulation of density of states at an energy ɛpeak in proximity to the Fermi energy induces a significant order parameter magnitude around ɛpeak , which exceeds the one at 𝐸F for moderate coupling strengths. This strong enhancement is heralded by the softening of an additional collective mode, which resembles a second phase transition. We predict measurable signatures in the thermodynamic and spectroscopic responses to this unexpected phenomenon, guiding future experimental searches for it. Finally, we demonstrate that these signatures remain robust upon including a phenomenological Coulomb repulsion, indicating that the enhancement is not an artifact of the idealized model.
Rainwater management at river basin level
(2026) Zhang, Wei; Thinh, Nguyen Xuan; Wang, Xinhao
Rapid urbanization alters natural hydrological processes and increases urban water risks. This study proposes a watershed-scale approach to rainwater management and applies it to the rapidly urbanizing Nansihu River Basin (NRB), China. Land-use, hydrological, ecosystem-service, and water-security analyses show continued urban expansion and conversion of cropland to impervious surfaces. Precipitation increased overall, while runoff and evaporation declined, and higher flood-season precipitation in urban areas suggests an urban rainfall-island effect. From 2000 to 2022, water yield, carbon storage, and habitat quality decreased. Areas around Nansihu Lake also showed relatively high flood risk, while water quality remained a major concern. The proposed strategy integrates watershed-wide floodwater storage, decentralized facilities, ecological protection, rainwater–wastewater separation, and cross-boundary governance. It provides a transferable framework for rapidly urbanizing watersheds.
Studien zur Totalsynthese des Daphniphyllum-Alkaloids Daphnicyclidin A
(2026) Gierok, Jan; Hiersemann, Martin; Krause, Norbert
Im Jahr 2001 berichteten KOBAYASHI et al. von der Isolierung des Daphnicyclidin Alkaloids Daphnicyclidin A und weiterer Vertreter dieser neuen Alkaloid Klasse aus den Scheinlorbeergewächsen Daphniphyllum Teijsmanni und Daphniphyllum Humile. Diese beeindruckenden Alkaloide zeichnen sich neben dem käfigartigen polycyclisch anellierten Ringsystem weiterhin durch ein einzigartiges Pentafulven-Strukturmotiv aus. Die vorliegende Arbeit beschreibt die 15-stufige Synthese eines ABC-tricyclischen Synthesebausteins ausgehend von Isoprenol. Als Schlüsselreaktionen zum Aufbau dieser Verbindung dienten eine Pd(0)-Enolat Alkenylierung zur Anellierung des B-Rings sowie die Kombination einer retro-MANNICH-Fragmentierung und einer unterbrochenen aza DE MAYO Reaktion eines tricyclischen Photoproduktes zur Konstruktion des AC-Ringsystems. Weiterhin konnte es gelingen, in einer ebenfalls 15-stufigen Synthese den Zugang zu einem ACD-tricyclischen Diketoimin zu etablieren. Schlüsselreaktion zum Aufbau dieser Verbindung war neben der Kombination aus retro-MANNICH-Fragmentierung und einer unterbrochenen aza-DE MAYO-Reaktion eines tetracyclischen Photoproduktes zur Konstruktion des AC-Ringsystems eine Zweikohlenstoff-Ringerweiterung eines β-Ketoesters. Mit Hilfe der unterbrochenen aza-DE MAYO-Reaktion konnte ein robuster und skalierbarer Zugang zu vier komplexen β-Aminocarbamaten etabliert werden.
A preliminary analysis of the psychometric properties of the German O*NET interest profiler short form in rehabilitation education
(Frontiers Media SA, 2026-08-20) Wild, Steffen; Möhring, Michélle
Interest is a key driver of performances, decisions and choices, for example starting an educational program. The German O*NET Interest Profiler Short Form is a recent RIASEC-based instrument. However, its evidence is limited in German speaking subpopulation. We analyze its psychometric properties in N = 173 students from rehabilitation education programs. Internal consistency is adequate in all six scales (ω = .80–.90) and structural validity shows partial support for the RIASEC circumplex. Intercorrelations follow the expected pattern only partly and multidimensional scaling indicate a good overall fit (RSQ = .94; stress ≈.11), although deviations from a perfect hexagonal is observed. Discriminant validity is supported by generally small-to-medium associations with Big Five traits below the discriminant threshold (r < .85). Criterion-related validity is weak. Using Euclidean distance for congruence analysis, associations with study satisfaction (r = −.08, −.09) and dropout intention (r = .06) are near zero. Using angular agreement for congruence analysis, small but statistically significant correlations exist for study satisfaction (r = .17–.18, p < .05). In summary, results show partial evidence for structural validity, clear support for discriminant validity, and limited criterion-related validity. Findings further suggest that conclusions about validity depend on sample characteristics and the chosen operationalization of vocational interest congruence.