179 results on '"Gleeson, M. Paul"'
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2. The new quinazoline derivative (N2-methyl-N4-[(thiophen-2-yl)methyl]quinazoline-2,4-diamine) vasodilates isolated mesenteric arteries through endothelium-independent mechanisms and has acute hypotensive effects in Wistar rats
3. DFT Investigation of the catalytic conversion of acetic acid to acetone on the zeolite H-ZSM5
4. Quinazoline-based human phosphodiesterase 5 inhibitors exhibited a selective vasorelaxant effect on rat isolated pulmonary arteries involving NO-sGC-cGMP pathway and calcium inhibitory effects
5. 4-Aryl-N-phenylpyrimidin-2-amines targeting EGFR-tyrosine kinase attenuated EGFR-expressing cell lines
6. Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations.
7. Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity.
8. Comparison of feline and human immunodeficiency virus reverse transcriptase enzymes through chemical screening and computational analysis
9. Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies
10. Design and Molecular Dynamics Simulation of Thieno-pyrimidine derivative JAK3 Inhibitor
11. QM/MM investigation of the reaction rates of substrates of 2,3-dimethylmalate lyase: A catabolic protein isolated from Aspergillus niger
12. Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation
13. Mechanistic insights into the catalytic reaction of plant allene oxide synthase (pAOS) via QM and QM/MM calculations
14. Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations
15. QM methods in structure based design: Utility in probing protein–ligand interactions
16. Quinazoline-Based Human Phosphodiesterase 5 Inhibitors Exhibited a Selective Vasorelaxant Effect on Rat Isolated Pulmonary Arteries Involving NO-sGC-cGMP Pathway and Calcium Inhibitory Effects
17. Preparation, biological evaluation and QSAR analysis of urea substituted 2,4-diamino-pyrimidine anti-malarials
18. Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
19. The importance of the domain of applicability in QSAR modeling
20. Preparation, biological & cheminformatics-based assessment of N2,N4-diphenylpyrimidine-2,4-diamine as potential Kinase-targeted antimalarials
21. Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
22. Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles
23. The Effect of the EGFR - Targeting Compound 3-[(4-Phenylpyrimidin-2-yl) Amino] Benzene-1-Sulfonamide (13f) against Cholangiocarcinoma Cell Lines
24. Slight ligand modifications within multitopic linear hydroxamates promotes connectivity differences in Cu(ii) 1-D coordination polymers
25. QM/MM and molecular dynamics investigation of the mechanism of covalent inhibition of TAK1 kinase
26. Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5
27. Synthesis, Plasmodium falciparum Inhibitory Activity, Cytotoxicity and Solubility of N2 ,N4 -Disubstituted Quinazoline-2,4-diamines.
28. Synthesis and evaluation of the NSCLC anti-cancer activity and physical properties of 4-aryl-N-phenylpyrimidin-2-amines
29. Preparation, biological evaluation and QSAR analysis of urea substituted 2,4-diamino-pyrimidine anti-malarialsElectronic supplementary information (ESI) available: Computational results and characterization data. See DOI: https://doi.org/10.1039/d2md00218c
30. Theoretical Investigation of the Enantioselective [4 + 2] Cycloaddition Reaction of o-Hydroxystyrene and Azlactone
31. Theoretical Evaluation of the Reaction Mechanism of Serine Hydroxymethyltransferase
32. QM/MM Investigation for Protonation States in a Bilin Reductase PcyA-Biliverdin IXɑ Complex
33. Elucidation of the catalytic mechanism of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM calculations
34. Small-Molecule Dengue Virus Co-imprinting and Its Application as an Electrochemical Sensor
35. PepBio : predicting the bioactivity of host defense peptides
36. Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor
37. PepBio: predicting the bioactivity of host defense peptides
38. Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors
39. Theoretical Evaluation of the Reaction Mechanism of Serine Hydroxymethyltransferase.
40. Probing the Catalytic Mechanism Involved in the Isocitrate Lyase Superfamily: Hybrid Quantum Mechanical/Molecular Mechanical Calculations on 2,3-Dimethylmalate Lyase
41. Application of QM/MM and QM methods to investigate histone deacetylase 8
42. Correction: Application of QM/MM and QM methods to investigate histone deacetylase 8
43. Elucidating the Origin of the Esterase Activity of Human Serum Albumin Using QM/MM Calculations
44. ChemInform Abstract: Synthesis of Substituted 2-Arylindanes from E-(2-Stilbenyl)methanols via Lewis Acid-Mediated Cyclization and Nucleophilic Transfer from Trialkylsilyl Reagents.
45. Skin Sensitization Prediction Using Quantum Chemical Calculations: A Theoretical Model for the SNAr Domain
46. A novel approach to identify molecular binding to the influenza virus H5N1: screening using molecularly imprinted polymers (MIPs)
47. Synthesis of Substituted 2-Arylindanes from E-(2-Stilbenyl)methanols via Lewis Acid-Mediated Cyclization and Nucleophililc Transfer from Trialkylsilyl Reagents
48. Influenza A virus molecularly imprinted polymers and their application in virus sub-type classification
49. Ring opening polymerization of mannosyl tricyclic orthoesters: rationalising the stereo and regioselectivity of glycosidic bond formation using quantum chemical calculations
50. Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
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