50 results on '"Daggett, Valerie"'
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2. Validating Molecular Dynamics Simulations against Experimental Observables in Light of Underlying Conformational Ensembles
3. Chemical and Physical Variability in Structural Isomers of an l/d α-Sheet Peptide Designed To Inhibit Amyloidogenesis
4. The Dynameomics Entropy Dictionary: A Large-Scale Assessment of Conformational Entropy across Protein Fold Space
5. Designed Trpzip-3 β-Hairpin Inhibits Amyloid Formation in Two Different Amyloid Systems
6. Structural Consequences of Mutations to the α-Tocopherol Transfer Protein Associated with the Neurodegenerative Disease Ataxia with Vitamin E Deficiency
7. Structural and Functional Consequences of the Cardiac Troponin C L48Q Ca2+-Sensitizing Mutation
8. A Comparison of Multiscale Methods for the Analysis of Molecular Dynamics Simulations
9. Structural Effects of the L145Q, V157F, and R282W Cancer-Associated Mutations in the p53 DNA-Binding Core Domain
10. Manifestations of Native Topology in the Denatured State Ensemble ofRhodopseudomonas palustrisCytochromec′
11. Diverse Effects on the Native β-Sheet of the Human Prion Protein Due to Disease-Associated Mutations
12. Principles of Ligand Binding within a Completely Buried Cavity in HIF2α PAS-B
13. The R46Q, R131Q and R154H Polymorphs of Human DNA Glycosylase/β-Lyase hOgg1 Severely Distort the Active Site and DNA Recognition Site but do not Cause Unfolding
14. A Hotspot of Inactivation: The A22S and V108M Polymorphisms Individually Destabilize the Active Site Structure of Catechol O-Methyltransferase
15. Molecular Basis for the Structural Instability of Human DJ-1 Induced by the L166P Mutation Associated with Parkinson’s Disease
16. Microscopic Reversibility of Protein Folding in Molecular Dynamics Simulations of the Engrailed Homeodomain
17. Formation of Ice-like Water Structure on the Surface of an Antifreeze Protein
18. Conformational Changes below the Tm: Molecular Dynamics Studies of the Thermal Pretransition of Ribonuclease A
19. The Histamine N-Methyltransferase T105I Polymorphism Affects Active Site Structure and Dynamics
20. Molecular Mechanism for Low pH Triggered Misfolding of the Human Prion Protein
21. Folding Mechanisms of Proteins with High Sequence Identity but Different Folds†
22. Structural Properties of Prion Protein Protofibrils and Fibrils: An Experimental Assessment of Atomic Models
23. α-Sheet: The Toxic Conformer in Amyloid Diseases?
24. Protein Folding−Simulation
25. Importance of Context in Protein Folding: Secondary Structural Propensities versus Tertiary Contact-Assisted Secondary Structure Formation
26. The 108M Polymorph of Human Catechol O-Methyltransferase Is Prone to Deformation at Physiological Temperatures
27. Characterization of Two Distinct β2-Microglobulin Unfolding Intermediates that May Lead to Amyloid Fibrils of Different Morphology
28. Insight into Ribonuclease A Domain Swapping by Molecular Dynamics Unfolding Simulations
29. Cutoff Size Need Not Strongly Influence Molecular Dynamics Results for Solvated Polypeptides
30. The Early Steps in the Unfolding of Azurin
31. Preventing Misfolding of the Prion Protein by Trimethylamine N-Oxide
32. Molecular Dynamics Simulations of the Protein Unfolding/Folding Reaction
33. The Molecular Mechanism of Stabilization of Proteins by TMAO and Its Ability to Counteract the Effects of Urea
34. Hydrophobic Hydration Is an Important Source of Elasticity in Elastin-Based Biopolymers
35. Direct Comparison of Experimental and Calculated Folding Free Energies for Hydrophobic Deletion Mutants of Chymotrypsin Inhibitor 2: Free Energy Perturbation Calculations Using Transition and Denatured States from Molecular Dynamics Simulations of Unfolding
36. NMR Studies of the Association of Cytochrome b5 with Cytochrome c
37. Engineering Out Motion: Introduction of a de Novo Disulfide Bond and a Salt Bridge Designed To Close a Dynamic Cleft on the Surface of Cytochrome b5
38. Engineering Out Motion: A Surface Disulfide Bond Alters the Mobility of Tryptophan 22 in Cytochrome b5 As Probed by Time-Resolved Fluorescence and 1H NMR Experiments
39. Combined Molecular Dynamics and Φ-Value Analysis of Structure−Reactivity Relationships in the Transition State and Unfolding Pathway of Barnase: Structural Basis of Hammond and Anti-Hammond Effects
40. Altering Diffusivity in Biological Solutions through Modification of Solution Structure and Dynamics
41. Barstar Has a Highly Dynamic Hydrophobic Core: Evidence from Molecular Dynamics Simulations and Nuclear Magnetic Resonance Relaxation Data
42. Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
43. Testing the Modified Hydration-Shell Hydrogen-Bond Model of Hydrophobic Effects Using Molecular Dynamics Simulation
44. Structural Consequences of Heme Removal: Molecular Dynamics Simulations of Rat and Bovine Apocytochrome b5
45. Molecular Dynamics Simulation of Cytochrome b5: Implications for Protein-Protein Recognition
46. Sequence Effects on the Conformational Properties of the Amyloid .beta.(1-28) Peptide: Testing a Proposed Mechanism for the .alpha. .fwdarw. .beta. Transition
47. pH-Dependent Conformations of the Amyloid .beta.(1-28) Peptide Fragment Explored Using Molecular Dynamics
48. A comparison of the AM1 and PM3 semiempirical models for evaluating model compounds relevant to catalysis by serine proteases
49. Catalytic pathway of serine proteases: classical and quantum mechanical calculations
50. Free energy component analysis: a study of the glutamic acid 165 .fwdarw. aspartic acid 165 mutation in triosephosphate isomerase
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