Browse Articles

Simulating nonadiabatic dynamics in benzophenone: Tracing internal conversion through photoelectron spectra

Benzophenone serves as a prototype chromophore for studying the photochemistry of aromatic ketones, with applications ranging from biochemistry to organic light-emitting diodes. In particular, its intersystem crossing from the first singlet excited state to triplet states has been extensively studied, but experimental or theoretical studies on the preceding internal conversion within the singlet manifold are very rare. This relaxation mechanism is particularly important because direct population transfer of the first singlet excited state from the ground state is inefficient due to its low oscillator strength. In this work, our aim is to fill this gap by employing mixed quantum-classical and full quantum dynamics simulations and time-resolved photoelectron spectroscopy for gas-phase benzophenone and meta-methyl benzophenone. Our results show that nonadiabatic relaxation via conical intersections leads to an increase in the population of the first singlet excited state, which appears linear within the simulation time of 500 fs. This population transfer due to conical intersections can be directly detected by a bifurcation of the photoelectron signal. In addition, we discuss to clarify the role of the third singlet excited state degenerate to the second excited state—a topic that remains largely unexplored in the existing literature on benzophenone.

Hidden asymmetry in one-dimensional alignment of chiral molecules

We studied the inversion symmetry of an ensemble of chiral molecules. We clarified that for rigid molecules aligned by dipole transitions, the positions of any two atoms depend on the molecular chirality, owing to the parity-odd second-rank tensors. This type of asymmetry, hidden in the so-called one-dimensional alignment, such as cos2θ, can be understood on the basis of the equivalence of inversion and rotation for any two points in space. Perfect chiral sensitivity is achieved when the transition dipole moment is 45° to an axis perpendicular to both position vectors of the two atoms. The positions of two specific atoms are calculated for a chiral isotopomer and methyloxirane using the spherical harmonic addition theorem. We discuss the absolute configuration and the orientation of chiral molecules.

Response to “Comment on ‘Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface’” [J. Chem. Phys. 162, 087101 (2025)]

Predicting cardiac frequencies in mammals

Warming and cooling catalyse widespread temporal turnover in biodiversity

Competition for CD19 binding may accelerate CAR efficacy

Epigenetic signatures of intergenerational exposure to violence in three generations of Syrian refugees

Deficiency of neutrophil gelatinase-associated lipocalin elicits a hemophilia-like bleeding and clotting disorder in mice

Abstract Coagulation is related to inflammation, but the key pathway, especially innate immune system and coagulation regulation, is not well understood and need to be further explored. Here, we demonstrated that neutrophil gelatinase-associated lipocalin (NGAL), an innate immune inflammatory mediator, is upregulated in patients with thrombosis. Furthermore, it contributes to the initiation and amplification of coagulation, hemostasis, and thrombosis. This occurs by enhancing tissue factor expression on the cell surface, potentiating various clotting factors such as thrombin, kallikrein, factor XIa (FXIa), and FVIIa, promoting thrombin-induced platelet aggregation, and inhibiting antithrombin. NGAL knockout led to strikingly prolonged clot reaction time and kinetic time in thromboelastography analysis, along with reduced thrombus generation angle and lower thrombus maximum amplitude, which were in line with remarkably prolonged activated partial thromboplastin time and prothrombin time. In several mouse hemostasis and thrombosis models, NGAL overexpression or IV administration promoted coagulation and hemostasis and aggravated thrombosis, whereas NGAL knockout or treatment with anti-NGAL monoclonal antibody significantly prolonged bleeding time and alleviated thrombus formation. Notably, NGAL knockout prolonged mouse tail bleeding time or artery occlusion time to over 40 or 60 minutes, respectively, resembling uncontrollable bleeding and clotting disorder seen in hemophilic mice. Furthermore, anti-NGAL monoclonal antibody treatment markedly reduced the formation of blood clots in inflammation-induced thrombosis models. Collectively, these findings unveil a previously unidentified role of NGAL in the processes of coagulation, hemostasis, and thrombosis, as well as the cross talk between innate immunity, inflammation, and coagulation. Thus, modulating NGAL levels could potentially help balance thrombotic and hemorrhagic risks.

The development of visual attention to the Ebbinghaus illusion across two cultures

Targeted interferon therapy with modakafusp alfa for relapsed or refractory multiple myeloma

Abstract Interferon alfa has activity against multiple myeloma (MM). Modakafusp alfa is an immunocytokine comprising 2 attenuated interferon alfa-2b molecules and an anti-CD38 immunoglobulin G4 antibody, targeting delivery of interferon alfa to CD38-expressing (CD38+) immune and myeloma cells. This phase 1/2 trial enrolled patients with relapsed/refractory multiple myeloma with ≥3 prior lines of treatment and refractory to, or intolerant of, ≥1 proteasome inhibitor and ≥1 immunomodulatory drug. During dose escalation, modakafusp alfa was administered at 10 doses in 4 schedules across 13 cohorts. The primary end point was safety for dose escalation, and overall response rate (ORR) for dose expansion. We enrolled 106 patients who had received a median of 6.5 lines of prior therapy; 84% of patients had myeloma previously refractory to an anti-CD38 antibody. The most feasible dosing schedule was every 4 weeks (Q4W), at which the maximum tolerated dose was 3 mg/kg. Among 30 patients treated at 1.5 mg/kg Q4W, the ORR was 43.3%, with a median duration of response of 15.1 months (95% confidence interval [CI], 7.1-26.1); median progression-free survival was 5.7 months (95% CI, 1.2-14). Grade ≥3 adverse events (AEs) occurred in 28 (93.3%) patients, the most common were neutropenia (66.7%) and thrombocytopenia (46.7%); infections were reported in 8 (26.7%) patients (including grade 3 in 4 [16.7%]). Modakafusp alfa therapy induced upregulation of the type 1 interferon gene signature score, increased CD38 receptor density in CD38+ cells, and innate and adaptive immune cell activation. Modakafusp alfa resulted in antitumor activity and immune activation in patients with MM. AEs were primarily hematologic. This trial was registered at www.clinicaltrials.gov as #NCT03215030.

Resistance development in pink bollworm (Pectinophora Gossypiella Saunders) against Bt cotton and its’ establishment as mid season pest in India

Monitoring CH: time to move beyond VAF?

Author Correction: Characterization of the natural fibers extracted from the aninga’s stem and development of a unidirectional polymeric sheet

Novel treatment strategies for chronic myeloid leukemia

Abstract Starting with imatinib, tyrosine kinase inhibitors (TKIs) have turned chronic myeloid leukemia (CML) from a lethal blood cancer into a chronic condition. As patients with access to advanced CML care have an almost normal life expectancy, there is a perception that CML is a problem of the past, and one should direct research resources elsewhere. However, a closer look at the current CML landscape reveals a more nuanced picture. Most patients still require life-long TKI therapy to avoid recurrence of active CML. Chronic TKI toxicity and the high costs of the well-tolerated agents remain challenging. Progression to blast phase still occurs, particularly in socioeconomically disadvantaged parts of the world, where high-risk CML at diagnosis is common. Here, we review the prospects of further improving TKIs to achieve optimal suppression of BCR::ABL1 kinase activity, the potential of combining different classes of TKIs, and the current state of BCR::ABL1 degraders. We cover combination therapy approaches to address TKI resistance in the setting of residual leukemia and in advanced CML. Despite the unprecedented success of TKIs in CML, more work is needed to truly finish the job, and we hope to stimulate innovative research aiming to achieve this goal.

NLRP3 overexpression exacerbated synovium tissue degeneration in juvenile collagen-induced arthritis

Hypercalcemia in MGUS: keep the differential diagnosis broad

Impact of the dispersive patch placement on dissipated power in radiofrequency ablation for pulmonary vein isolation via a virtual patient study

Abstract Radiofrequency ablation (RFA) is a minimally invasive technique for treating arrhythmias by interrupting abnormal electrical signals in the heart. Through a catheter tip, it delivers an alternating current that flows through the heart muscle tissue and the blood to a dispersive patch on the patient’s skin. This study aims to test the hypothesis that the placement of the dispersive patch affects the efficacy and safety of RFA. By optimizing the patch position, the procedure could be made more effective and less risky for patients. A 3D in-silico model, based on patient imaging data, was developed to examine the effects of dispersive patch (DP) positioning on electric field distribution within cardiac tissue and the torso during RFA. We conducted 80 computer simulations using a CT-segmented torso model, exploring various DP and electrode configurations while applying standard (25 W) and high (90 W) power settings. For each configuration, we assessed the effectiveness of the DP in delivering power to cardiac tissue near the electrode. The main finding indicates that DP efficacy is significantly influenced by the current delivered to cardiac tissue. Notably, using an anterior patch during ablation proved more effective for the posterior left atrium compared to a posterior patch.

NGAL: a new link between thrombosis and hemostasis

Metabolic profiling and gene expression analyses shed light on the cold adaptation mechanisms of Saposhnikovia divaricata (Turcz.) Schischk

Introduction to a series of reflections on a quarter century of TKIs for CML

This Review Series highlights the transformative impact of tyrosine kinase inhibitors (TKIs) on therapy for chronic myeloid leukemia (CML) in the last 25 years. Brian J. Druker introduces the series by providing a Perspective that recalls the initial presentation at the 1999 American Society of Hematology annual meeting, revealing a 100% response rate at effective doses of imatinib in the phase 1 study. Guilhot and Hehlmann review long-term outcomes of patients with CML treated with TKIs in major studies and note that survival of patients with CML now approaches that of the general population. Hughes et al address the issue of treatment-free remission and explore the criteria for safely discontinuing TKIs for select patients. Finally, Cruz-Rodriguez and Deininger discuss mechanisms of resistance, emerging therapeutic strategies, and the promise of BCR::ABL1 degraders and TKI combinations.