46 results on '"Wade, Rebecca"'
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2. EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.
3. Scaling Protein–Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments.
4. Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
5. Comparative binding energy analysis of the substrate specificity of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10
6. Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations.
7. Computational alchemy to calculate absolute protein-ligand binding free energy
8. Exceptionally stable salt bridges in cytochrome p450cam have functional roles
9. Structural changes in cytochrome P-450cam effected by the binding of the enantiomers (1R)-camphor and (1S)-camphor
10. Improved binding of cytochrome P450cam substrate analogues designed to fill extra space in the substrate binding pocket
11. A Blueprint for High Affinity SARS-CoV‑2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics.
12. Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.
13. Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics.
14. On the contributions of diffusion and thermal activation to electron transfer between Phormidium laminosum plastocyanin and cytochrome f: Brownian dynamics simulations with explicit modeling of nonpolar desolvation interactions and electron transfer events
15. Comparison of the binding and reactivity of plant and mammalian peroxidases to indole derivatives by computational docking
16. Quantitative analysis of substrate specificity of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26
17. KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.
18. Identification of an Electrostatic Ruler Motif for Sequence-Specific Binding of Collagenase to Collagen.
19. Protein Binding Pocket Dynamics.
20. Prediction of water binding sites on proteins by neural networks
21. Hotspots in an Obligate Homodimeric Anticancer Target. Structural and Functional Effects of Interfacial Mutations in Human Thymidylate Synthase.
22. Docking of glycosaminoglycans to heparin-binding proteins: validation for aFGF, bFGF, and antithrombin and application to IL-8
23. Use of multiple molecular dynamics trajectories to study biomolecules in solution: the YTGP peptide
24. TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins.
25. Atomic Detail BrownianDynamics Simulations of ConcentratedProtein Solutions with a Mean Field Treatment of Hydrodynamic Interactions.
26. On the Contributions of Diffusion and Thermal Activation to Electron Transfer between Phormidium Iaminosum Plastocyanin and Cytochrome f: Brownian Dynamics Simulations with Explicit Modeling of Nonpolar Desolvation Interactions and Electron Transfer Events
27. Comparison of the Binding and Reactivity of Plant and Mammalian Peroxidases to Indole Derivatives by Computational Docking.
28. G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from τRAMD Simulations.
29. Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.
30. Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis.
31. Druggability Assessment in TRAPP Using Machine Learning Approaches.
32. Prediction of Drug-Target Binding Kinetics by Comparative Binding Energy Analysis.
33. Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.
34. Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
35. An Efficient Low Storage and Memory Treatment of Gridded Interaction Fields for Simulations of Macromolecular Association.
36. Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
37. Perturbation Approaches for Exploring Protein Binding Site Flexibility to Predict Transient Binding Pockets.
38. When the Label Matters: Adsorption of Labeled and Unlabeled Proteins on Charged Surfaces.
39. Docking of ubiquitin to gold nanoparticles.
40. Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase.
41. Novel approaches for targeting thymidylate synthase to overcome the resistance and toxicity of anticancer drugs.
42. ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent.
43. On the Use of Elevated Temperature in Simulations To Study Protein Unfolding Mechanisms.
44. Force Field Effects on a β-Sheet Protein Domain Structure in Thermal Unfolding Simulations.
45. A new approach to predict the biological activity of molecules based on similarity of their interaction fields and the logP and logD values: application to auxins.
46. Comparative binding energy (COMBINE) analysis of OppA-peptide complexes to relate structure to binding thermodynamics.
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