56 results on '"Warshel, Arieh"'
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2. Exploring the activation pathway and G i -coupling specificity of the μ-opioid receptor
3. Revisiting the protomotive vectorial motion of F₀-ATPase
4. Exploring the challenges of computational enzyme design by rebuilding the active site of a dehalogenase
5. On the control of the proton current in the voltage-gated proton channel Hv1
6. Exploring the free-energy landscape of GPCR activation
7. EF-Tu and EF-G are activated by allosteric effects
8. Computer Simulations of Protein Functions: Searching for the Molecular Origin of the Replication Fidelity of DNA Polymerases
9. Reexamining the origin of the directionality of myosin V
10. Simulating the dynamics of the mechanochemical cycle of myosin-V
11. Converting Conformational Changes to Electrostatic Energy in Molecular Motors: The Energetics of ATP Synthase
12. Computer Simulations of Enzyme Catalysis: Finding out what has been Optimized by Evolution
13. Energy Considerations Show that Low-Barrier Hydrogen Bonds do not Offer a Catalytic Advantage over Ordinary Hydrogen Bonds
14. Analyzing the electrogenicity of cytochrome c oxidase
15. Brønsted slopes based on single-molecule imaging data help to unveil the chemically coupled rotation in F₁-ATPase
16. Simulating the function of sodium/proton antiporters
17. The entropic contributions in vitamin B 12 enzymes still reflect the electrostatic paradigm
18. Dissecting the role of the γ -subunit in the rotary–chemical coupling and torque generation of F₁-ATPase
19. Modeling gating charge and voltage changes in response to charge separation in membrane proteins
20. Coarse-grained simulations of the gating current in the voltage-activated Kv1.2 channel
21. Quantitative exploration of the molecular origin of the activation of GTPase
22. Electrostatic origin of the unidirectionality of walking myosin V motors
23. Simulating the pulling of stalled elongated peptide from the ribosome by the translocon
24. Exploring the nature of the translocon-assisted protein insertion
25. Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F₀-ATPase
26. Realistic simulation of the activation of voltage-gated ion channels
27. Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
28. Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
29. Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
30. Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450
31. Large shifts in pKₐ values of lysine residues buried inside a protein
32. Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations
33. On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
34. Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
35. Functional interactions between membrane-bound transporters and membranes
36. Ketosteroid Isomerase Provides Further Support for the Idea That Enzymes Work by Electrostatic Preorganization
37. The Transition State for Peptide Bond Formation Reveals the Ribosome as a Water Trap
38. Conformational Sampling, Catalysis, and Evolution of the Bacterial Phosphotriesterase
39. Enzyme Millisecond Conformational Dynamics Do Not Catalyze the Chemical Step
40. Simulating the Electrostatic Guidance of the Vectorial Translocations in Hexameric Helicases and Translocases
41. On the Relationship between Folding and Chemical Landscapes in Enzyme Catalysis
42. Electrostatic Basis for the Unidirectionality of the Primary Proton Transfer in Cytochrome c Oxidase
43. A New Paradigm for Electrostatic Catalysis of Radical Reactions in Vitamin B₁₂ Enzymes
44. Transition State Theory Can Be Used in Studies of Enzyme Catalysis: Lessons from Simulations of Tunnelling and Dynamical Effects in Lipoxygenase and Other Systems
45. Monte Carlo Simulations of Proton Pumps: On the Working Principles of the Biological Valve That Controls Proton Pumping in Cytochrome C Oxidase
46. On Low-Barrier Hydrogen Bonds and Enzyme Catalysis
47. Energy-Structure Correlation in Metalloporphyrins and the Control of Oxygen Binding by Hemoglobin
48. Charge Stabilization Mechanism in the Visual and Purple Membrane Pigments
49. Energetics of Enzyme Catalysis
50. Toward Computer-Aided Site-Directed Mutagenesis of Enzymes
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