98%
921
2 minutes
20
Coherent degenerate infrared-infrared-visible sum frequency generation vibrational spectroscopy provides a powerful label-free sensitive probe for charge transfer active sites in heterocyclic molecules in situ and in real time.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1039/c8cc08452a | DOI Listing |
Nanoscale Horiz
September 2025
Department of Physical Chemistry, São Carlos Institute of Chemistry, University of São Paulo, Brazil.
This study developed heterogeneous catalysts composed of ZnO and CeO supported on H-ZSM-5 for the direct conversion of methane (CH) and carbon dioxide (CO) into acetic acid. The acid-base and electronic properties were modulated through oxide impregnation and reduction, aiming to create active sites capable of simultaneously activating both reactants. The samples were characterized by XRD, N physisorption, HRTEM/EDS, NH-TPD, CO-TPD, TPR, FTIR, XPS, CO-DRIFTS, and TGA, and tested in a batch reactor at 300 °C and 10 bar.
View Article and Find Full Text PDFMol Inform
September 2025
Department of Computational Chemistry, "Coriolan Drăgulescu" Institute of Chemistry Timișoara, Romanian Academy, Timișoara, Romania.
Docking is a structure-based cheminformatics tool broadly employed in early drug discovery. Based on the tridimensional structure of the protein target, docking is used to predict the binding interactions between the protein and a ligand, estimate the corresponding binding affinity, or perform virtual screenings (VSs) to identify new active compounds. This study introduces the ligand B-factor index (LBI), a novel computational metric for prioritizing protein-ligand complexes for docking.
View Article and Find Full Text PDFJ Chem Inf Model
September 2025
School of Medicine and Warshel Institute for Computational Biology, The Chinese University of Hong Kong─Shenzhen, Shenzhen, Guangdong 518172, China.
Argonaute (Ago) is a DNA-guided programmable endonuclease with emerging applications in genome engineering, yet the rate-determining dynamic mechanisms governing its transition from guide-target hybridization to catalytic activation remain unresolved. Here, we employ molecular dynamics simulations and the Traveling-salesman-based Automated Path Searching (TAPS) approach to dissect the target DNA recognition in the middle region (nt 9-12) of Ago. We designed two paths to tackle this problem: one assumed that coordination of the target DNA backbone occurs before base-pairing between the target and guide DNA; the other hypothesized a concerted transition without preferred order between backbone-coordination and base-pairing.
View Article and Find Full Text PDFUrol Oncol
September 2025
Nutritional, Genes and Human Disease Laboratory, Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka, Bangladesh. Electronic address:
Background: Understanding the mutational landscape is critical for elucidating the molecular mechanisms driving cancer progression. This study aimed to profile somatic mutations in bladder cancer patients (N=7) from Bangladesh to provide insights into the genetic alterations underlying this malignancy.
Methods: We performed targeted sequencing of 50 oncogenes and tumor suppressor genes using the Ion AmpliSeq Cancer Hotspot Panel v2 on tumor and matched blood samples from seven bladder cancer patients.
Environ Res
September 2025
Center for High Technology Development, Nguyen Tat Thanh University, Ho Chi Minh City Hi-Tech Park, Ho Chi Minh City, Vietnam; Institute of Applied Technology and Sustainable Development, Nguyen Tat Thanh University, Ho Chi Minh City, Vietnam. Electronic address:
The development of novel multijunction heterostructure photocatalysts is critical for the efficient degradation of organic pollutants, attributed to their ability to enhance the separation of photogenerated electron-hole pairs. In our study, a ternary composite, melem/BiVO/g-CN (BVO/CNMH), was synthesized via an acid-soaking method followed by calcination, using g-CN as a sacrificial precursor in the presence of BiVO. This approach yielded a porous, interconnected architecture in BVO/CNMH.
View Article and Find Full Text PDF