29 results on '"Rebecca C Wade"'
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2. EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.
3. Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis.
4. Druggability Assessment in TRAPP Using Machine Learning Approaches.
5. KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.
6. TRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets.
7. Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.
8. Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.
9. webSDA: a web server to simulate macromolecular diffusional association.
10. Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation.
11. SDA 7: A modular and parallel implementation of the simulation of diffusional association software.
12. TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins.
13. LigDig: a web server for querying ligand-protein interactions.
14. webPIPSA: a web server for the comparison of protein interaction properties.
15. ProSAT2 - Protein Structure Annotation Server.
16. Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.
17. 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.
18. Classification of auxin plant hormones by interaction property similarity indices.
19. Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy.
20. Organism-Adapted Specificity of the Allosteric Regulation of Pyruvate Kinase in Lactic Acid Bacteria.
21. ProSAT: functional annotation of protein 3D structures.
22. MolSurfer: a macromolecular interface navigator.
23. Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9.
24. Solvation of the active site of cytochrome P450-cam.
25. qPIPSA: Relating enzymatic kinetic parameters and interaction fields.
26. 3D modeling of macromolecular structures and reactions in the context of genomes.
27. SYCAMORE - a systems biology computational analysis and modeling research environment.
28. Targeting protein dynamics in drug design.
29. DSMM: a Database of Simulated Molecular Motions.
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