Discovery of benzimidazole-based Mcl-1 inhibitors via AlphaShape-enabled virtual screening.

Molecular spectroscopy analysis of SF6 absorption bands for the design of highly sensitive NDIR sensors for industrial applications

This study investigates Fisher and Shannon entropies in one- and three-dimensional systems under the Radial Scalar Power Potential. Using the Nikiforov–Uvarov method combined with the Greene–Aldrich approximation, we derived energy eigenvalues and normalized wavefunctions. The results demonstrate that Shannon and Fisher entropies satisfy fundamental quantum information inequalities, including the Białynicki–Birula–Mycielski and Stam–Cramér–Rao bounds, across different spatial dimensions. Rényi entropy was also analyzed in both position and momentum spaces, revealing its dependence on the screening parameter and highlighting the complementarity in measurement precision between conjugate domains. In particular cases, the Radial Scalar Power Potential reduces to the Kratzer potential, allowing the computation of energy spectra for methylidyne (CH) and nitrogen (N₂) molecules. Energy increases with angular momentum, affecting molecular stability and spectroscopic transitions, while calculated oscillator strengths are in agreement with previous results, thereby validating the Radial Scalar Power Potential model for applications in both quantum information theory and molecular spectroscopy.

A tabletop setup for ultrafast x-ray ultraviolet (XUV) magnetic scattering and molecular spectroscopy has been developed at the Laboratory of Quantum Optics at the University of Nova Gorica. This system provides XUV light in a spectral range allowing the study of M-absorption edges in pure transition metals and their alloys, with a pulse duration of 35fs and a repetition rate of 5 kHz. The experimental setup is optimized for pump-probe XUV magneto-optics, with element selectivity. In addition, the chamber can operate to acquire harmonic spectra generated by selected molecular gases, enabling the investigation of strong-field photoinduced electron dynamics. This paper presents an overview of the setup, along with the results of demonstration experiments.

Pyrrolidinium-based ionic liquids in insulin stabilization and delivery: Insights into molecular interactions with HSA for intercellular applications.

Molecular docking and fluorescence spectroscopy analysis of the interaction of different polyphenols with salivary mucin and proline-rich protein toward the astringency mechanism.

Application of THz spectroscopy combined with density functional theory in analyzing weak intermolecular interactions between dihydrouracil and its isomers.

Erosion of thin boron films at the linear plasma device PSI-2 during deuterium discharges: Atomic and molecular spectroscopy of boron

Arabinogalactans (AG) from the Mycobacterium tuberculosis (Mtb) cell wall represent potential therapeutic agents against the notorious disease tuberculosis (TB). However, the synthetic access to these long, highly branched, and complex arabinogalactans remains a challenging task, hindering structure-activity relationship studies. Here, we report the chemical synthesis of arabinogalactan 92-mer 1 and shorter sequences 14-mer 2, 30-mer 3, and 50-mer 4 from M. tuberculosis cell envelope via an orthogonal one-pot glycosylation strategy based on glycosyl ortho-(1-phenylvinyl)benzoates, which avoids such issues as aglycone transfer inherent to one-pot assemblies based on thioglycosides. The synthetic route also features the following characteristics: 1) highly stereoselective construction of eight 1,2-cis-Araf-(1→2) linkages via hydrogen-bond-mediated aglycone delivery strategy; 2) effective one-pot assembly of several linear and branched glycans by strategic utilizations of glycosyl N-phenyltrifluoroacetimidates, ortho-alkynylbenzoates, and ortho-(1-phenylvinyl)benzoates; 3) a one-pot and convergent [(7×2+7)×2+50] assembly of arabinogalactan 92-mer with the simultaneous formations of six furanosidic bonds. Conformational analysis using molecular dynamics simulations and NMR spectroscopy, as well as immunological studies of synthetic arabinogalactans 1-4 in human cell models, revealed that the surface-exposed 30-mer 3 epitope induced only a modest NF-κB activation while preserving cell viability.

Lithium-sulfur (Li–S) batteries promise ultra-high energy densities but suffer from sluggish sulfur reduction reaction (SRR) kinetics and polysulfide shuttling. Here, we demonstrate that bis(4-nitrophenyl) carbonate (BNC), a previously overlooked carbonate additive, exhibits concentration-dependent bifunctionality in practical Li–S cells (4 mg cm-2 sulfur loading, E/S = 8 µL mg-1). At an optimized concentration of 0.01 M, BNC simultaneously modifies the Li+ solvation environment and anchors soluble polysulfides, thereby enhancing SRR kinetics and suppressing shuttle effects.We validate these dual mechanisms through an integrated suite of molecular simulations and operando techniques. Ab initio molecular dynamics (AIMD) and 7Li NMR spectroscopy reveal that BNC induces a redistribution of solvent molecules in the Li+ solvation shell, weakening DME coordination and facilitating desolvation for faster reaction kinetics. Operando Raman spectroscopy indicates that middle- and long-chain polysulfide peaks diminish earlier in BNC-containing cells, while operando X-ray absorption spectroscopy (XAS) captures the formation and transformation of short-chain polysulfides (Li2Sx, x<4), culminating in enhanced Li2S formation. Quantitative deconvolution using MCR-ALS confirms a more complete 16-electron conversion under BNC regulation.Electrochemical studies further corroborate these findings. Randles–Sevcik analysis and potentiostatic Li2S nucleation tests show a 46% increase in Li-ion diffusion and a 30 mAh gs -1 enhancement in Li2S nucleation capacity. In situ EIS reveals that BNC lowers the SRR activation energy by 40.6%, particularly at the most kinetically hindered stages. Galvanostatic cycling achieves 650.93 mAh gs -1 with 93% coulombic efficiency over 200 cycles at C/2. Meanwhile, XRF mapping and shuttle current measurements confirm reduced sulfur deposition on the Li anode, directly linking BNC’s function to suppressed parasitic reactions.This work not only reveals BNC’s unique ability to simultaneously optimize solvation structure and immobilize polysulfides but also sets a blueprint for additive design in high-loading, lean-electrolyte Li–S systems, advancing their viability for commercial applications. Figure 1

Classical-trajectory-based methods calculate the vibrational spectrum of a molecular system as the Fourier transform of an appropriate time correlation function. In this paper, we assess the quantumness of different approaches derived from the path-integral representation of quantum mechanics. We focus on power spectra obtained by means of semiclassical (SC) dynamics, centroid molecular dynamics (CMD), ring polymer molecular dynamics (RPMD), and its thermostatted version (TRPMD). Our calculations also include classical and quasi-classical trajectory (QCT) simulations as examples of results based on a purely classical propagator. Calculations are performed for a three-dimensional anharmonic model system and the non-rotating gas-phase water molecule. We show that typical features of classical calculations, such as sum-of-frequency combination bands and overtones, difference bands, and spectroscopic signals at negative frequencies, are found for classical, QCT, CMD, and (T)RPMD spectra. Conversely, these features are basically absent in semiclassical calculations, which show just a reminiscence of the underlying classical trajectory. The overall accuracy of the results compared to quantum mechanical values is always better for SC methods. Classical results depend on the initial sampling distributions, and their accuracy is of the same order as CMD, RPMD, and TRPMD simulations, i.e., an order of magnitude lower than for semiclassical approaches. Our main conclusion is that when it comes to molecular vibrational spectroscopy calculations, semiclassical methods have a predominant quantum character, being able to include also real-time coherence effects, while CMD, RPMD, and TRPMD are prevalently classical, reproducing just the anharmonicity related to the zero point energy or quantum statistical distribution.

In the current research a series of new copper(II) complexes with novel acylhydrazone ligands were synthesized and their antibacterial and anticancer activities were determined. The complexes were characterized by molecular spectroscopy (FT-IR and UV-Vis) and conductivity measurements. Additionally, their structure was confirmed by single-crystal X-ray analysis. The crystallographic data revealed that all compounds are mononuclear Cu(II) species. The Cu(II) ion is four-coordinated by the ONO donor set from mono-deprotonated hydrazone ligand and one Cl¯ anion, forming distorted square-planar geometry. The biological studies revealed that the compounds exhibit high antimicrobial activity, especially against Gram-positive bacteria, in some cases greater than the reference substances, and better activity than free ligands. The tested complexes possessed the lowest MIC and MBC values towards Staphylococcus epidermidis ATCC 12228 and Micrococcus luteus ATCC 10240. Furthermore, they showed no toxicity towards normal cell lines.

ABSTRACT Mid‐infrared (MIR) integrated photonics plays a pivotal role in a range of scientific and technological applications due to the unique absorption features of many molecules within this spectral range (2–20 µm). These wavelengths are particularly useful for sensitive chemical and biological sensing, as well as in environmental surveillance, medical diagnostics, and industrial process control. Advances in material platforms such as chalcogenide glasses, silicon, germanium, and graphene have significantly enhanced the performance and miniaturization of MIR integrated photonic devices. In this review, we provide a comprehensive analysis of various material platforms utilized in MIR integrated photonics. Additionally, the review explores the broad range of potential applications of MIR integrated photonics, including but not limited to environmental sensing, molecular spectroscopy, free‐space communication, and thermal imaging. The capabilities of MIR integrated photonic devices for precise chemical detection, enhanced biomedical diagnostics, and industrial process supervising are highlighted, emphasizing the transformative impact of these technologies on fields such as environmental science, healthcare, and telecommunications.

Constructing a stable solid electrolyte interphase (SEI) is essential for enabling high-capacity alloying anodes in next-generation lithium-ion batteries (LIBs). However, conventional strategies based on high salt concentrations or expensive additives are limited by high cost, viscosity, and poor compatibility. Herein, we develop a solvation engineering strategy to increase the coordination number of additive molecules in the Li⁺ solvation shell by minimizing anion participation. A low-salt electrolyte composed of 0.2M LiFSI (LiPF6) in DMM/THF/FEC (4:3:3 by vol%) enables additive-dominated coordination and facilitates the formation of a uniform, fluorine-rich SEI. Characterizations including molecular dynamics simulations, spectroscopy, and 3D electrode reconstruction confirm this tailored solvation environment stabilizes the Si interface and mitigates volume-induced degradation. As a result, silicon anode exhibits a specific capacity of ∼2000mAh g-1 over 200 cycles, while graphite anodes retain 96% capacity after 500 cycles. Stable cycling performances can also be achieved in different pouch cells. This work underscores the critical importance of additive coordination control in electrolyte design and provides a broadly applicable, cost-effective strategy for advancing alloy-type anodes in practical LIB systems.

Coherent Raman scattering,e.g., coherent anti-Stokes Raman scattering(CARS) and stimulated Raman scattering (SRS), has emerged as a powerfultool for label-free molecular imaging in biological and biomedicalsystems. Here we develop an optomechanical approach for coherent Ramanspectroscopy with a focus on the CARS and SRS. The results show thatthe Raman cross section can be significantly enhanced by increasingthe pump strength. It turns out that the CARS signal is robust tothe external temperature, yielding an order of magnitude amplificationdue to √N collectivity. We further find thatthe power spectrum of the emission is dominated by the SRS process.The SRS signal presents an anti-Stokes component appreciably strongerthan the Stokes one. Our work suggests a new scheme for generatingcoherent Raman signals with enhanced stability and signal-to-noiseratio, which would be beneficial for molecular spectroscopy.

Light-induced conformational switching and magnetic sensitivity of Drosophila cryptochrome.

High-performance detection of nitrogen in soil using superhydrophobic-hydrophilic array and silver nano dual-structure assisted molecular laser-induced breakdown spectroscopy.

Dual-vitamin photodynamic inactivation for food preservation: Hydrogen peroxide-enhanced oxidative stress for targeted bacterial cell membrane disruption.

Objective: Liubao tea residues, often discarded as waste, may contain valuable bioactive compounds as polysaccharides. To characterize the physicochemical properties of polysaccharides extracted by 4 mol/L KOH (KTP) and investigate its effects on macrophage activation and immune response. Method: KTP was extracted using an alkaline method. Physicochemical characterization was performed using monosaccharide analysis, molecular weight assessment, FT-IR spectroscopy, XRD, and NMR spectroscopy. Immunomodulatory effects were evaluated through macrophage activation assays, focusing on NO production, cytokine release, and NF-κB pathway modulation. Results: Monosaccharide analysis identified KTP as a composite of arabinose, mannose, galactose, glucose, and xylose with distinct variations in abundance. Molecular weight analysis revealed KTP as a heterogeneous polysaccharide with fractions KTP-1 and KTP-2 of different molecular sizes. Structural characterization analysis showed specific functional groups, bond arrangements, and helical conformations, elucidating KTP’s intricate surface morphologies and semi-crystalline nature. Additionally, immunomodulatory studies demonstrated KTP’s activation of macrophage pathways via the NF-κB pathway, increasing nitric oxide (NO) and pro-inflammatory cytokine production dose-dependently. Conclusion: This study reveals KTP's rich structural diversity and potent immunomodulatory activity, highlighting its potential as a natural immune booster and possible application in developing functional foods.

Selective thrombolysis through fibrin network destabilization: An unrecognized heparin analog mechanism.