10,243 results on '"Molecular modeling"'
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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. Sustainable biomass-derived activated biochar/polyaniline/alginate composite beads for enhanced methylene blue adsorption: Experimental and theoretical investigations
16. Structure-based analysis of missense mutations impacting the catalytic and substrate binding sites of hRPE65
17. Comprehensive in-vitro antibacterial and in-silico anti-viral evaluations of selected fluorinated-quinolone ligands and their Ag/Zn-based coordination polymers
18. New phenylpiperazine-thiazolidine-2,4-dione hybrids targeting MAO inhibition: Synthesis, biological evaluation, kinetic study and in silico insights
19. Synthesis, characterization, cytotoxic investigation of curcumin-based 4-phenylchromene derivatives and study of DNA interaction using experimental and computational methods
20. Development of pyrazolo[1,5-a]pyrimidine-grafted coumarins as selective carbonic anhydrase inhibitors and tubulin polymerization inhibitors with potent anticancer activity
21. Molecular modeling and molecular dynamics investigations of water mediated diffusion of biogenic nanosilica into plant leaf’s epicuticular wax layer
22. Synergistic suppression of cell growth: Phenmiazine derivatives targeting p53 and MDM2 unveiled through hybrid computational method
23. Tobacco stem extract/KI as a sustainable synergistic inhibitor for the corrosion of steel in H₂SO₄ media: Proposal and application of an advanced impedance parameter
24. Unified Knowledge-Guided Molecular Graph Encoder with multimodal fusion and multi-task learning
25. Carbons prepared by microwave co-pyrolysis of waste scrap tyres and corn cob: Effect of cation size and charge on xylene adsorption
26. Protective mechanism of antioxidant peptides derived from dry-cured ham against ultraviolet A-induced oxidative damage in HaCat cells
27. Impact of an irreversible β-galactosylceramidase inhibitor on the lipid profile of zebrafish embryos
28. Cysteine hyperoxidation rewires communication pathways in the nucleosome and destabilizes the dyad
29. Harnessing potential COX-2 engagement for boosting anticancer activity of substituted 2-mercapto-4(3H)-quinazolinones with promising EGFR/VEGFR-2 inhibitory activities
30. Development of new LSM-83177 analogues as anti-tumor agents against colorectal cancer targeting p53-MDM2 interaction
31. Oligomerization of protein arginine methyltransferase 1 and its functional impact on substrate arginine methylation
32. Molecular determinants of neuropeptide-mediated activation mechanisms in tachykinin NK1 and NK2 receptors
33. Structural profiles of the full phagocyte NADPH oxidase unveiled by combining computational biology and experimental knowledge
34. A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential
35. Investigation of Lysophospholipids-DHA transport across an in vitro human model of blood brain barrier
36. The protective effects of selenium and boron on cyclophosphamide-induced hepatic oxidative stress, inflammation, and apoptosis in rats
37. Current status of advancement in remediation technologies for the toxic metal mercury in the environment: A critical review
38. Effect analysis on the hydrocarbon adsorption performance enhancement of the different zeolite molecular sieves in the gasoline engine under the cold start process
39. 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
40. Development of a novel multi-epitope vaccine for brucellosis prevention
41. Unraveling the structural features of a contemporary 1,4-dihydropyridine derivative through crystallographic and computational study
42. Community metabolic modeling of host-microbiota interactions through multi-objective optimization
43. Rapid mode switching facilitates the growth of Trichodesmium: A model analysis
44. Quinolinyl-based multitarget-directed ligands with soluble epoxide hydrolase and fatty acid amide hydrolase inhibitory activities: Synthetic studies and pharmacological evaluations
45. Efficient wastewater decontamination using magnetic bentonite-alginate beads: A comprehensive study of adsorption dynamics, regeneration, and molecular interactions
46. Physical prospective of polyamide 6 for the consolidation of fragile vegetable tanned Leather artifacts
47. Enzymatic synthesis and biological evaluation of glycolipids as potential antibacterial, antibiofilm and antiquorum sensing agents
48. Regulation mechanisms of ferric ions release from iron-loaded transferrin protein caused by nano-sized polystyrene plastics-induced conformational and structural changes
49. Influence of linoleic acid on the immunodetection of shrimp (Litopenaeus vannamei) tropomyosin and the mechanism investigation via multi-spectroscopic and molecular modeling techniques
50. Unraveling the inhibitory mechanism of adenylyl cyclase 8E: New insights into regulatory pathways of cAMP signal integration
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