46 results on '"Smith, Jeremy C."'
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2. Can proteins and crystals self-catalyze methyl rotations?
3. Molecular dynamics simulation of the cyclic decapeptide antibiotic, Gramicidin S, in dimethyl sulfoxide solution
4. Theory and normal-mode analysis of change in protein vibrational dynamics on ligand binding
5. Key role of active-site water molecules in bacteriorhodopsin proton-transfer reactions
6. Solvent electrostriction-driven peptide folding revealed by quasi-Gaussian entropy theory and molecular dynamics simulation
7. Methyl group dynamics and the onset of anharmonicity in myoglobin
8. Temperature-dependent protein dynamics: A simulation-based probabilistic diffusion-vibration Langevin description
9. Tuning of retinal twisting in bacteriorhodopsin controls the directionality of the early photocycle steps
10. Langevin model of the temperature and hydration dependence of protein vibrational dynamics
11. Protein/Ligand binding free energies calculated with quantum mechanics/molecular mechanics
12. Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study.
13. Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
14. Dissecting the vibrational entropy change on protein/ligand binding: burial of a water molecule in bovine pancreatic trypsin inhibitor
15. Dynamics at a Peptide–TiO2 Anatase (101) Interface.
16. A Distal Disulfide Bridge in OXA-1 β-Lactamase Stabilizes the Catalytic Center and Alters the Dynamics of the Specificity Determining Ω Loop.
17. Relative Binding Affinities of Monolignols to Horseradish Peroxidase.
18. Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand Binding Equilibria of Aquacobalamin.
19. Homolytic Cleavage of Both Heme-Bound Hydrogen Peroxide and Hydrogen Sulfide Leads to the Formation of Sulfheme.
20. Molecular Driving Forces behind the Tetrahydrofuran-Water Miscibility Gap.
21. Monitoring the Folding Kinetics of a β-Hairpin by Time-Resolved IR Spectroscopy in Silico.
22. Mechanism by which Untwistingof Retinal Leads toProductive Bacteriorhodopsin Photocycle States.
23. Multi-ConformerEnsemble Docking to Difficult ProteinTargets.
24. Replica-ExchangeMolecular Dynamics Simulations ofCellulose Solvated in Water and in the Ionic Liquid 1-Butyl-3-MethylimidazoliumChloride.
25. SolventFriction Effects Propagate over the EntireProtein Molecule through Low-Frequency Collective Modes.
26. Hydrolysisof DFP and the Nerve Agent (S)-Sarin by DFPaseProceeds along Two Different Reaction Pathways:Implications for Engineering Bioscavengers.
27. Coarse-GrainModel for Natural Cellulose Fibrils inExplicit Water.
28. Ab Initio Study of Molecular Interactions in CelluloseIα.
29. Radical Coupling Reactionsin Lignin Synthesis: ADensity Functional Theory Study.
30. Derivation of Mean-SquareDisplacements for ProteinDynamics from Elastic Incoherent Neutron Scattering.
31. Reconstruction of ProteinSide-Chain ConformationalFree Energy Surfaces From NMR-Derived Methyl Axis Order Parameters.
32. Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding.
33. Ligand-Dependent Sodium Ion Dynamics within the A 2A Adenosine Receptor: A Molecular Dynamics Study.
34. Dynamics at a Peptide-TiO 2 Anatase (101) Interface.
35. Mechanism by which untwisting of retinal leads to productive bacteriorhodopsin photocycle states.
36. Multi-conformer ensemble docking to difficult protein targets.
37. Replica-exchange molecular dynamics simulations of cellulose solvated in water and in the ionic liquid 1-butyl-3-methylimidazolium chloride.
38. Solvent friction effects propagate over the entire protein molecule through low-frequency collective modes.
39. Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers.
40. Coarse-grain model for natural cellulose fibrils in explicit water.
41. Chemical factors that control lignin polymerization.
42. Three entropic classes of side chain in a globular protein.
43. Derivation of mean-square displacements for protein dynamics from elastic incoherent neutron scattering.
44. Radical coupling reactions in lignin synthesis: a density functional theory study.
45. Vibrational softening of a protein on ligand binding.
46. Theory and normal-mode analysis of change in protein vibrational dynamics on ligand binding.
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