17,155 results on '"Molecular modeling"'
Search Results
2. First separation of commendamide enantiomers
3. Prebiotic RNA self-assembling and the origin of life: Mechanistic and molecular modeling rationale for explaining the prebiotic origin and replication of RNA
4. SCN5A missense variants and their contribution to deaths in Sudden Unexplained Nocturnal Death Syndrome (SUNDS)
5. The developmental and inflammatory disease target protein ADAM17 is vulnerable to off-target interaction by the drug eltrombopag: Insights from molecular modeling
6. Construction of high-precision macromolecular model of Zhaozhuang anthracite based on microscopic level and optimization of surfactant applicability: Efficient control of coal dust
7. Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics
8. Bioremediation of catecholic pollutants with novel oxygen-insensitive catechol 2,3-dioxygenase and its potential in biomonitoring of catechol in wastewater
9. Data and AI-driven synthetic binding protein discovery
10. Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling
11. Exploration of carboxamide hybrid indolyl aryl sulfones as antiretroviral agents by HIV-1 reverse transcriptase inhibition and antioxidant effects: Synthesis, biochemical screening and computational analysis
12. Computational identification of anti-cancer compounds targeting the RNA-binding domain of human FOX-1 protein (RBFOX1)
13. Fine-Tuning the CO2 capture performance of novel CO2-binding organic liquids by a combined experimental-molecular modeling approach
14. Trifluoromethylcinnamanilides – Effective dual inhibitors of Mycobacterium smegmatis and Plasmodium falciparum
15. Carbons prepared by microwave co-pyrolysis of waste scrap tyres and corn cob: Effect of cation size and charge on xylene adsorption
16. Protective mechanism of antioxidant peptides derived from dry-cured ham against ultraviolet A-induced oxidative damage in HaCat cells
17. Impact of an irreversible β-galactosylceramidase inhibitor on the lipid profile of zebrafish embryos
18. Cysteine hyperoxidation rewires communication pathways in the nucleosome and destabilizes the dyad
19. Harnessing potential COX-2 engagement for boosting anticancer activity of substituted 2-mercapto-4(3H)-quinazolinones with promising EGFR/VEGFR-2 inhibitory activities
20. Development of new LSM-83177 analogues as anti-tumor agents against colorectal cancer targeting p53-MDM2 interaction
21. Oligomerization of protein arginine methyltransferase 1 and its functional impact on substrate arginine methylation
22. Molecular determinants of neuropeptide-mediated activation mechanisms in tachykinin NK1 and NK2 receptors
23. Structural profiles of the full phagocyte NADPH oxidase unveiled by combining computational biology and experimental knowledge
24. A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential
25. Investigation of Lysophospholipids-DHA transport across an in vitro human model of blood brain barrier
26. The protective effects of selenium and boron on cyclophosphamide-induced hepatic oxidative stress, inflammation, and apoptosis in rats
27. Current status of advancement in remediation technologies for the toxic metal mercury in the environment: A critical review
28. Effect analysis on the hydrocarbon adsorption performance enhancement of the different zeolite molecular sieves in the gasoline engine under the cold start process
29. Adsorptive removal of cationic dye from aqueous solutions using activated carbon prepared from Crataegus monogyna/sodium alginate/polyaniline composite beads: Experimental study and molecular dynamic simulation
30. Development of a novel multi-epitope vaccine for brucellosis prevention
31. Unraveling the structural features of a contemporary 1,4-dihydropyridine derivative through crystallographic and computational study
32. Community metabolic modeling of host-microbiota interactions through multi-objective optimization
33. Rapid mode switching facilitates the growth of Trichodesmium: A model analysis
34. Quinolinyl-based multitarget-directed ligands with soluble epoxide hydrolase and fatty acid amide hydrolase inhibitory activities: Synthetic studies and pharmacological evaluations
35. Efficient wastewater decontamination using magnetic bentonite-alginate beads: A comprehensive study of adsorption dynamics, regeneration, and molecular interactions
36. Physical prospective of polyamide 6 for the consolidation of fragile vegetable tanned Leather artifacts
37. Enzymatic synthesis and biological evaluation of glycolipids as potential antibacterial, antibiofilm and antiquorum sensing agents
38. Regulation mechanisms of ferric ions release from iron-loaded transferrin protein caused by nano-sized polystyrene plastics-induced conformational and structural changes
39. Influence of linoleic acid on the immunodetection of shrimp (Litopenaeus vannamei) tropomyosin and the mechanism investigation via multi-spectroscopic and molecular modeling techniques
40. Unraveling the inhibitory mechanism of adenylyl cyclase 8E: New insights into regulatory pathways of cAMP signal integration
41. Determination and mechanism of Xiao-Ai Jie-Du decoction against diffuse large B-cell lymphoma: In silico and In vitro studies
42. Virtual screening indicates potential inhibitors of the P2X7 receptor
43. Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agents
44. Advances in understanding the phosphate binding to soil constituents: A Computational Chemistry perspective
45. Targeted intracellular delivery of antitubercular bioactive(s) to Mtb infected macrophages via transferrin functionalized nanoliposomes
46. Synthesis and evaluation of the antioxidant and anti-tyrosinase activities of thiazolyl hydrazone derivatives and their application in the anti-browning of fresh-cut potato
47. Chimeric vaccine design against the epidemic Langya Henipavirus using immunoinformatics and validation via immune simulation approaches
48. Discovery of an inhibitor of DNA-driven inflammation that preferentially targets the AIM2 inflammasome
49. The effect of novel antihypertensive drug valsartan on lysozyme aggregation: A combined in situ and in silico study
50. Identification of a short ACE2-derived stapled peptide targeting the SARS-CoV-2 spike protein
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