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30 results on '"Samo Lešnik"'

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1. Computational Analysis of S1PR1 SNPs Reveals Drug Binding Modes Relevant to Multiple Sclerosis Treatment

2. Mechanistic Insights of Polyphenolic Compounds from Rosemary Bound to Their Protein Targets Obtained by Molecular Dynamics Simulations and Free-Energy Calculations

3. The Effect of the Ala16Val Mutation on the Secondary Structure of the Manganese Superoxide Dismutase Mitochondrial Targeting Sequence

4. Mechanistic Insights into Biological Activities of Polyphenolic Compounds from Rosemary Obtained by Inverse Molecular Docking

5. BoBER: web interface to the base of bioisosterically exchangeable replacements

6. Chemically inducible split protein regulators for mammalian cells

7. ProBiS-Dock Database: A Web Server and Interactive Web Repository of Small Ligand–Protein Binding Sites for Drug Design

8. Rosemary (Rosmarinus officinalis L.): extraction techniques, analytical methods and health-promoting biological effects

9. Loop Grafting between Similar Local Environments for Fc-Silent Antibodies

10. ProBiS-Dock: A Hybrid Multitemplate Homology Flexible Docking Algorithm Enabled by Protein Binding Site Comparison

11. Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs

12. CHARMM force-field parameters for morphine, heroin, and oliceridine, and conformational dynamics of opioid drugs

13. Discovery of Novel Potential Human Targets of Resveratrol by Inverse Molecular Docking

15. Potential Energy Function for Fentanyl-Based Opioid Pain Killers

16. Docking study with biological validation on bacterial enzyme MurD

17. Stereoselective activity of 1-propargyl-4-styrylpiperidine-like analogues that can discriminate between monoamine oxidase isoforms A and B

18. Protein-water hydrogen-bond networks of G protein-coupled receptors: Graph-based analyses of static structures and molecular dynamics

19. In Silico Laboratory: Tools for Similarity-Based Drug Discovery

20. Selective Toll-like receptor 7 agonists with novel chromeno[3,4-d]imidazol-4(1H)-one and 2-(trifluoromethyl)quinoline/ quinazoline-4-amine scaffolds

21. Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction

22. Nonpeptidic Selective Inhibitors of the Chymotrypsin-Like (β5 i) Subunit of the Immunoproteasome

23. LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors

24. Molecular dynamics to enhance structure-based virtual screening on cathepsin B

25. BoBER: web interface to the base of bioisosterically exchangeable replacements

26. Scaffold hopping and bioisosteric replacements based on binding site alignments

27. Discovery of new MurA inhibitors using induced-fit simulation and docking

28. Ligand-based virtual screening interface between PyMOL and LiSiCA

29. Modeling enzyme-ligand binding in drug discovery

30. Scaffold Hopping and Bioisosteric Replacements Based on Binding Site Alignments

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