36 results on '"Marrone, Tami"'
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2. Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach
3. Deciphering common failures in molecular docking of ligand-protein complexes
4. Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery
5. Absolute configuration of bromochlorofluoromethane from molecular dynamics simulation of its enantioselective complexation by cryptophane-C
6. Monte Carlo simulations of HIV-1 protease binding dynamics and thermodynamics with ensembles of protein conformations: Incorporating protein flexibility in deciphering mechanisms of molecular recognition
7. Molecular recognition of K+ and Na+ by valinomycin in methanol
8. Molecular recognition of potassium ion by the naturally occurring antibioticionophore nonactin
9. Solvation studies of DMP323 and A76928 bound to HIV protease: Analysis of water sites using grand canonical Monte Carlo simulations
10. Chapter 8 Monte Carlo simulations of HIV-1 protease binding dynamics and thermodynamics with ensembles of protein conformations: Incorporating protein flexibility in deciphering mechanisms of molecular recognition
11. Mathematical and Structural Characterization of Strong Nonadditive Structure–Activity Relationship Caused by Protein Conformational Changes
12. Characterizing the effects of the juxtamembrane domain on vascular endothelial growth factor receptor-2 enzymatic activity, autophosphorylation, and inhibition by axitinib
13. Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties
14. Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders
15. Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach
16. Pepzyme dynamics and conformation: a molecular dynamics study in water
17. Abstract 2327: Structural and kinetic characterization of crizotinib with wild-type and mutant anaplastic lymphoma kinase
18. Characterizing the Effects of the Juxtamembrane Domain on Vascular Endothelial Growth Factor Receptor-2 Enzymatic Activity, Autophosphorylation, and Inhibition by Axitinib
19. Hierarchy of Simulation Models in Predicting Structure and Energetics of the Src SH2 Domain Binding to Tyrosyl Phosphopeptides
20. Parallel simulated tempering dynamics of ligand–protein binding with ensembles of protein conformations
21. Navigating ligand–protein binding free energy landscapes: universality and diversity of protein folding and molecular recognition mechanisms
22. Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: Structural analysis of the peptide complexes with SH2 domains
23. Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions
24. Conformational sampling with Poisson-Boltzmann forces and a stochastic dynamics/Monte Carlo method: Application to alanine dipeptide
25. STRUCTURE-BASED DRUG DESIGN:Computational Advances
26. Enzyme-Inhibitor Association Thermodynamics
27. Computational Science New Horizons and Relevance to Pharmaceutical Design
28. Theoretical Study of Inhibition of Adenosine Deaminase by (8R)-Coformycin and (8R)-Deoxycoformycin
29. Comparison of Continuum and Explicit Models of Solvation: Potentials of Mean Force for Alanine Dipeptide
30. Reply to Comment on "Transferability of Ion Models"
31. Determination of Atomic Charges Including solvation and Conformational Effects
32. Transferability of ion models
33. Molecular recognition of potassium ion by the naturally occurring antibiotic ionophore nonactin
34. STRUCTURE-BASED DRUG DESIGN: Computational Advances.
35. Towards understanding the mechanisms of molecular recognition by computer simulations of ligandprotein interactions
36. Hierarchy of simulation models in predicting structure and energetics of the Src SH2 domain binding to tyrosyl phosphopeptides.
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