34 results on '"Pedretti, Alessandro"'
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2. Key factors regulating protein carbonylation by α,β unsaturated carbonyls: A structural study based on a retrospective meta-analysis
3. Simulation data for an estimation of the maximum theoretical value and confidence interval for the correlation coefficient
4. Molecular Dynamics as a tool for in silico screening of skin permeability
5. Prediction and mechanism elucidation of analyte retention on phospholipid stationary phases (IAM-HPLC) by in silico calculated physico-chemical descriptors
6. Mechanisms and pharmaceutical consequences of processes of stereoisomerisation — A didactic excursion
7. Synthetic peptides derived from the C-terminal 6kDa region of Plasmodium falciparum SERA5 inhibit the enzyme activity and malaria parasite development
8. Exploring the space of histidine containing dipeptides in search of novel efficient RCS sequestering agents
9. Reactions and enzymes in the metabolism of drugs and other xenobiotics
10. Exploring the activation mechanism of TRPM8 channel by targeted MD simulations
11. Simulation of urea-induced protein unfolding: A lesson from bovine β-lactoglobulin
12. Synthesis and molecular modeling of 1H-pyrrolopyrimidine-2,4-dione derivatives as ligands for the α1-adrenoceptors
13. Fragmental modeling of hPepT2 and analysis of its binding features by docking studies and pharmacophore mapping
14. An integrated high resolution mass spectrometric and informatics approach for the rapid identification of phenolics in plant extract
15. In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations
16. A molecular modelling approach to rationalize the stereochemical outcome of the Burkholderia cepacia lipase-catalyzed transesterification of aromatic primary alcohols with vinyl esters with different chain lengths in chloroform
17. Enhanced activity or resistance of adenosine derivatives towards adenosine deaminase-catalyzed deamination: Influence of ribose modifications
18. Comparative modeling of the quaternary structure for the human TRPM8 channel and analysis of its binding features
19. 5-(2-Pyrrolidinyl)oxazolidinones and 2-(2-pyrrolidinyl)benzodioxanes: Synthesis of all the stereoisomers and α4β2 nicotinic affinity
20. Homology modelling of human DHCR24 (seladin-1) and analysis of its binding properties through molecular docking and dynamics simulations
21. Modelling of full-length human α4β2 nicotinic receptor by fragmental approach and analysis of its binding modes
22. Assessing drug-likeness – what are we missing?
23. Docking analyses on human muscarinic receptors: Unveiling the subtypes peculiarities in agonists binding
24. Structure and dynamics of the full-length M1 muscarinic acetylcholine receptor studied by molecular dynamics simulations
25. Peptidomimetic inhibitors of farnesyltransferase with high in vitro activity and significant cellular potency
26. The conformational and property space of acetylcholine bound to muscarinic receptors: An entropy component accounts for the subtype selectivity of acetylcholine
27. Modeling of human ghrelin receptor (hGHS-R1a) in its close state and validation by molecular docking
28. Molecular dynamics studies of the full-length integrase–DNA complex
29. QSAR study for a novel series of ortho monosubstituted phenoxy analogues of α1-adrenoceptor antagonist WB4101
30. Structure–affinity studies for a novel series of homochiral naphtho and tetrahydronaphtho analogues of α1 antagonist WB-4101
31. Binding site analysis of full-length α1a adrenergic receptor using homology modeling and molecular docking
32. Analysis of the full-length integrase–DNA complex by a modified approach for DNA docking
33. VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs
34. Identification of Two Novel Isoforms of the ZNF162 Gene: A Growing Family of Signal Transduction and Activator of RNA Proteins
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