36 results on '"White, Andrew D."'
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2. Serverless Prediction of Peptide Properties with Recurrent Neural Networks
3. A Perspective on Explanations of Molecular Prediction Models
4. Neural potentials of proteins extrapolate beyond training data
5. Neural potentials of proteins extrapolate beyond training data
6. NPP-669, a Novel Broad-Spectrum Antiviral Therapeutic with Excellent Cellular Uptake, Antiviral Potency, Oral Bioavailability, Preclinical Efficacy, and a Promising Safety Margin
7. A Perspective on Explanations of Molecular Prediction Models
8. Why does that molecule smell?
9. Explaining molecular properties with natural language
10. Do large language models know chemistry?
11. Symmetric Molecular Dynamics
12. Explaining structure-activity relationships using locally faithful surrogate models
13. Explaining structure-activity relationships using locally faithful surrogate models
14. Model agnostic generation of counterfactual explanations for molecules
15. Model agnostic generation of counterfactual explanations for molecules
16. Discovery of Acyl-sulfonamide Nav1.7 Inhibitors GDC-0276 and GDC-0310
17. Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors
18. Investigating Active Learning and Meta-Learning for Iterative Peptide Design
19. Real-Time Interactive Simulation and Visualization of Organic Molecules
20. Experimentally Consistent Simulation of Aβ21–30 Peptides with a Minimal NMR Bias
21. Structure-Based Design of Selective, Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors
22. Social and Tactile Mixed Reality Increases Student Engagement in Undergraduate Lab Activities
23. Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification of N-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)methane-sulfonamides as Potent and Selective hNaV1.7 Inhibitors for the Treatment of Pain
24. Multiscale Kinetic Modeling Reveals an Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter
25. A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models
26. Designing Free Energy Surfaces That Match Experimental Data with Metadynamics
27. Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data
28. Biologically Inspired Stealth Peptide-Capped Gold Nanoparticles
29. Difference of Carboxybetaine and Oligo(ethylene glycol) Moieties in Altering Hydrophobic Interactions: A Molecular Simulation Study
30. Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study
31. Standardizing and Simplifying Analysis of Peptide Library Data
32. Directly Functionalizable Surface Platform for Protein Arrays in Undiluted Human Blood Plasma
33. Sequence, Structure, and Function of Peptide Self-Assembled Monolayers
34. Difference in Hydration between Carboxybetaine and Sulfobetaine
35. Heterocyclic Ureas: Inhibitors of Acyl-CoA:Cholesterol O-Acyltransferase as Hypocholesterolemic Agents
36. Heterocyclic Amides: Inhibitors of Acyl-CoA:Cholesterol O-Acyl Transferase with Hypocholesterolemic Activity in Several Species and Antiatherosclerotic Activity in the Rabbit
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