195 results on '"Caflisch A."'
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2. Proteolysis Targeting Chimera Degraders of the METTL3–14 m6A‑RNA Methyltransferase
3. Small-Molecule Inhibitors of the m7G-RNA Writer METTL1
4. Disrupting Dimeric β‑Amyloid by Electric Fields
5. Identification of a BAZ2A Bromodomain Hit Compound by Fragment Joining
6. Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
7. Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple)
8. Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors.
9. Decrypting Integrins by Mixed-Solvent Molecular Dynamics Simulations.
10. Interactions of Curcumin's Degradation Products with the Aβ42 Dimer: A Computational Study.
11. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers
12. Fragment Ligands of the m6A‑RNA Reader YTHDF2.
13. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
14. In silico discovery of beta-secretase inhibitors
15. A sphere-based model for the electrostatics of globular proteins
16. Flexibility of monomeric and dimeric HIV-I protease
17. Dynamics of the Histone Acetyltransferase Lysine-Rich Loop in the Catalytic Core of the CREB-Binding Protein.
18. Comparison of a GB solvation method with explicit solvent simulations: potentials of mean force and conformational preferences of alanine dipeptide and 1,2-dichloroethane
19. Proteostasis of Islet Amyloid Polypeptide: A Molecular Perspective of Risk Factors and Protective Strategies for Type II Diabetes.
20. Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m6A) Recognition by the Reader Domain of YTHDC1.
21. Structural and Dynamic Insights into Redundant Function of YTHDF Proteins.
22. An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules.
23. Assessment of the Fragment Docking Program SEED.
24. Sapphire-Based Clustering.
25. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
26. Flexible Binding of m6A Reader Protein YTHDC1 to Its Preferred RNA Motif.
27. Free energy surfaces from single-distance information
28. Amyloid fibril polymorphism is under kinetic control
29. Extracting physically intuitive reaction coordinates from transition networks of a [beta]-sheet miniprotein
30. 2D-IR study of a photoswitchable isotope-labeled [alpha]-helix
31. Slow folding of cross-linked [alpha]-helical peptides due to steric hindrance
32. Bulky side chains and non-native salt bridges slow down the folding of a cross-linked helical peptide: a combined molecular dynamics and time-resolved infrared spectroscopy study
33. ETNA: equilibrium transitions network and arrhenius equation for extracting folding kinetics from REMD simulations
34. One-dimensional barrier-preserving free-energy projections of a [beta]-sheet miniprotein: new insights into the folding process
35. Membrane localization and flexibility of a lipidated Ras peptide studied by molecular dynamics simulations
36. Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations
37. Simulation Studies of Amyloidogenic Polypeptides and Their Aggregates.
38. A Reader-Based Assay for m6A Writers and Erasers.
39. Disorder at the Tips of a Disease-Relevant Aβ42 Amyloid Fibril: A Molecular Dynamics Study.
40. In Silico Identification of JMJD3 Demethylase Inhibitors.
41. Free energy surface of the helical peptide Y (MEARA)6
42. Data management system for distributed virtual screening
43. Fragment-based de novo ligand design by multiobjective evolutionary optimization
44. Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
45. Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4)
46. Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
47. Slow folding of cross-linked alpha-helical peptides due to steric hindrance
48. Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics
49. Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
50. The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
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