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1. Molecular Assays Versus Mycological Methods for Diagnosis of Rhino Orbital Mucormycosis: Analysis of 120 Clinical Specimens from COVID-19 Patients NSTL国家科技图书文献中心

Soltani, Sajedeh |  Erami, Mahzad... -  《Mycopathologia》 - 2025,190(2) - 共13页

摘要: invasive fungal infections, were used for molecular | BackgroundMucormycosis, a fungal emergency | , poses a serious threat to both COVID-19 and non-COVID | -19 individuals due to its invasive nature, rapid |  progression, and high rates of morbidity and mortality. This
关键词: Mucormycosis |  Diagnosis |  Real-time PCR |  COVID-19 |  Degenerate probe

2. Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives NSTL国家科技图书文献中心

Priya, C. Geetha |  Venkatraman, B. R.... -  《Journal of Biomolecular Structure and Dynamics》 - 2025,43(1) - 372~385 - 共14页

摘要: highest occupied molecular orbital-least unoccupied |  molecular orbital analysis, molecular electrostatic |  efficient method for investigating molecular structure and |  molecular structure, electronic properties and features of |  optimization of the molecular structure was conducted, and
关键词: Synthesis |  DFT |  inter- and intramolecular interactions |  topology |  docking |  antimicrobial activity

3. Biomimetic androgen receptor-based AIE biosensor for detecting bisphenol analogues: An integrating in silico topological analysis, molecular docking, and experimental validation study NSTL国家科技图书文献中心

Li, Ning |  Liu, Xiaoxiao... -  《Talanta》 - 2025,281 - 共12页 - 被引量:1

摘要: molecular orbital and highest occupied molecular orbital |  develop sensitive methods for the detection of bisphenol |  PROSS and ABACUS methods, biomimetic AR was designed |  molecular docking and the observation of fluorescence |  mechanism, molecular orbitals, Electron Localization
关键词: Biomimetic androgen receptor |  Protein design |  Aggregation-induced emission |  Biosensor |  Topological analysis

4. Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H-Imidazole-2-Carboxylic acid and Histidine-Based Mixed-Ligand Complexes NSTL国家科技图书文献中心

Abd El-Lateef, Hany ... |  Khalaf, Mai M.... -  《Chemistry & biodiversity》 - 2025,22(1) - n/a~n/a - 共15页

摘要:. Analysis of the highest occupied molecular orbital (HOMO | ) and lowest unoccupied molecular orbital (LUMO |  characterized by spectroscopic methods (IR, UV-vis, and mass |  antimicrobial activity. Molecular docking analysis reveals | Mixed-ligand complexes incorporating 1H
关键词: 1H-Imidazole-2-Carboxylic acid |  Histidine |  Mixed-ligand complexes |  Molecular docking |  Antimicrobial |  Antioxidant |  Anti-inflammatory

5. Fluorescence Quenching and the Chamber of Nitroaromatics: A Dinaphthoylated Oxacalix[4]arene's (DNOC) Adventure Captured through Computational and Experimental Study NSTL国家科技图书文献中心

Desai, Vishv |  Panchal, Manthan... -  《Journal of Fluorescence》 - 2025,35(1) - 121~130 - 共10页

摘要: orbital (HOMO) and the lowest unoccupied molecular |  spectroscopic methods, including H-1-NMR, C-13-NMR, and ESI-MS |  molecular orbitals, namely the highest occupied molecular |  orbital (LUMO), provides a valuable understanding of | This research presents the application of
关键词: Spectroscopic methods |  Oxacalix[4]arene |  Nitroaromatic compounds |  Host-guest complex |  Quenching efficiency |  DFT investigation

6. Primary osseous tumors of the orbit NSTL国家科技图书文献中心

Bedell, Mariel |  Naous, Rana -  《Virchows Archiv》 - 2025,486(3) - 445~455 - 共11页

摘要: molecular characteristics. Also described are important |  treatment methods for each entity. Relevant genetic |  syndrome associations are additionally covered. Orbital | This review article focuses on the various |  primary osseous tumors of the orbit. Due to overlapping
关键词: Bone tumors |  Primary |  Orbit

7. Research on the molecular structure, solvent effects, quantum computing, topology, and biological aspects of 4-phenylcoumarin-7-yl-methacrylate as an anticancer agent NSTL国家科技图书文献中心

Akman, Feride -  《Journal of Molecular Structure》 - 2025,1320 - 共17页

摘要: (PCMA). To accomplish this, several methods including |  Electron Localized Function, Localized Orbital Locator |  also investigated. An analysis of Frontier Molecular |  Orbitals (FMO), Molecular Electrostatic Potential (MEP |  understand molecular stability and interactions, Natural
关键词: Coumarin |  DFT |  ADME |  TDM |  RDG-NCI |  NLO

8. Enhanced Photocatalytic Performance of B/P Doped g-C 3 N 4 for Pollutant Degradation: First-Principles Calculation Study NSTL国家科技图书文献中心

Wang, Zimo |  Xiong, Jian... -  《Catalysis Letters》 - 2025,155(3) - 共13页

摘要: occupied molecular orbital (HOMO) and the lowest |  unoccupied molecular orbital (LUMO) exhibit enhanced |  using first-principles methods. We also examined the | Graphitic carbon nitride (g-C3N4) is a visible |  light catalyst with considerable potential, offering
关键词: First-principles |  Two-dimensional material |  Non-mental |  Co-doping |  Adsorption of oxidant

9. Structure-function coupling alterations in cognitively normal individuals with white matter hyperintensities NSTL国家科技图书文献中心

Du, Junyong |  Xu, Shabei... -  《Journal of Alzheimer's disease》 - 2025,103(4) - 1049~1059 - 共11页

摘要: adults. Methods We analyzed data from 112 cognitively |  analysis was conducted to explore related molecular |  the right superior frontal gyrus, bilateral orbital |  memory, while SDI in the right orbital gyrus and left |  is associated with significant molecular pathways
关键词: aging |  Alzheimer's disease |  gene enrichment |  structural decoupling index |  white matter hyperintensities

10. Inhibitory potential of furanocoumarins against cyclin dependent kinase 4 using integrated docking, molecular dynamics and ONIOM methods NSTL国家科技图书文献中心

Sarma, Srutishree |  Dowerah, Dikshita... -  《Journal of Biomolecular Structure and Dynamics》 - 2025,43(8) - 3974~4003 - 共30页

摘要: ONIOM (Our own N-layered Integrated molecular Orbital |  and Molecular mechanics) methods. The top five best | , pharmacokinetic analysis, molecular dynamics simulations and | , through these series of computerised methods, notopterol | Cyclin Dependent Kinase 4 (CDK4) is vital in
关键词: Cyclin dependent kinase 4 |  furanocoumarins |  docking |  molecular dynamics |  ONIOM
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