158 results on '"Smith, Jeremy C."'
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2. Ensemble Docking in Drug Discovery
3. Structure and Dynamics of a Compact State of a Multidomain Protein, the Mercuric Ion Reductase
4. Reorientation and Dimerization of the Membrane-Bound Antimicrobial Peptide PGLa from Microsecond All-Atom MD Simulations
5. Domain camoflouge of c-Src: segmental labeling highlights oncoprotein domains for neutron scattering
6. Locking out water at 100°C
7. Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump
8. Instantaneous Normal Modes and the Protein Glass Transition
9. Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study
10. Modeling the Placement of the AcrAB-TolC Multidrug Efflux Pump in the Bacterial Cell Envelope
11. Understanding the Structural and Dynamic Changes that Relieve Inhibition of Impdh upon Horizontal Transfer of a Pathway for Coumarate Catabolism in E. coli
12. Combining Structural Modeling with Sequence-Based Approach to Increase Specificity in Peptide-MHC Binding Predictions
13. Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA
14. Determination of Dynamical Heterogeneity from Dynamic Neutron Scattering of Proteins
15. Pickin’ Up Good Vibrations
16. Structural Studies of Plant CESA Support Eighteen CESAs in the Plant CSC
17. The Role of Histone Tails in the Nucleosome: A Computational Study
18. Elastic and Conformational Softness of a Globular Protein
19. Nucleosome Dynamics Studied by Single-Pair FRET and Computer Simulations
20. Dynamics of Nucleosome Tails Studied by All-Atom and Coarse-Grained MD Simulations
21. Coupled Flexibility Change in Cytochrome P450cam Substrate Binding Determined by Neutron Scattering, NMR, and Molecular Dynamics Simulation
22. Alteration of Water Structure by Peptide Clusters Revealed by Neutron Scattering in the Small-Angle Region (below 1 Å−1)
23. Dynamics of Protein and its Hydration Water: Neutron Scattering Studies on Fully Deuterated GFP
24. Unwrapping of Nucleosomal DNA Ends: A Multiscale Molecular Dynamics Study
25. Nucleosome Dynamics Studied by Single Pair FRET and Computer Simulations
26. Temperature Dependent Dynamics of Cytochrome P450cam from Elastic Incoherent Neutron Scattering
27. How does Water Boost the Protein Dynamics?
28. Structural Alterations in the Nucleosome upon H3 Tail-Truncation Reveals a Crucial Role for the H2A C Terminal Docking Domain in Nucleosome Destabilization
29. Molecular Origin of Gerstmann-Sträussler-Scheinker Syndrome: Insight from Computer Simulation of an Amyloidogenic Prion Peptide
30. Biomolecular Mechanisms of Microbial Mercury Resistance in the Environment
31. Domain Motions in the Interpretation of Neutron Spin Echo Spectroscopy and Molecular Dynamic Simulation: A Case Study of Phosphoglycerate Kinase
32. Dynamics Investigation of the Cytochrome P450cam Active Site Mutant Thr252ALA
33. Activity and Dynamics of an Enzyme, Pig Liver Esterase, in Near-Anhydrous Conditions
34. Peptide Partitioning Properties from Direct Insertion Studies
35. Integration of Computer Simulation and Neutron Scattering in the Characterization of Protein Dynamics
36. Dynamics of the Catalytic Pocket of a Diels-Alder Ribozyme
37. Mechanism of DNA Recognition by EcoRV
38. Towards a Computational Model of Lignocellulose: Molecular Simulation of Lignin
39. A Comparison of Actin Filament Models by Molecular Dynamics Simulation
40. Analysis of the Cellulose-Cellulase Interaction
41. DNA Loop Formation in Nucleosomes
42. Common Folding Mechanism of a Peptide Revealed by Multiple MD Simulations
43. REACH Coarse-Grained Normal Mode Analysis of Protein Dimer Interaction Dynamics
44. Coarse Graining Methodology for the Multiscale Simulation of Complex Biological Systems
45. REACH Coarse-Grained Biomolecular Simulation: Transferability between Different Protein Structural Classes
46. Protein Dynamics and Stability: The Distribution of Atomic Fluctuations in Thermophilic and Mesophilic Dihydrofolate Reductase Derived Using Elastic Incoherent Neutron Scattering
47. Coarse-Grained Biomolecular Simulation with REACH: Realistic Extension Algorithm via Covariance Hessian
48. Orientation Preferences of Backbone Secondary Amide Functional Groups in Peptide Nucleic Acid Complexes: Quantum Chemical Calculations Reveal an Intrinsic Preference of Cationic D-Amino Acid-Based Chiral PNA Analogues for the P-form
49. Enzyme Activity and Flexibility at Very Low Hydration
50. Fluctuations and Correlations in Crystalline Protein Dynamics: A Simulation Analysis of Staphylococcal Nuclease
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