81 results on '"Amaro, Rommie E."'
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2. Integrating cellular electron microscopy with multimodal data to explore biology across space and time
3. SARS-CoV-2 evolved variants optimize binding to cellular glycocalyx
4. Inhibition of PRMT5 by market drugs as a novel cancer therapeutic avenue
5. Spike-heparan sulfate interactions in SARS-CoV-2 infection
6. Discovery of compounds that reactivate p53 mutants in vitro and in vivo
7. Derlin rhomboid pseudoproteases employ substrate engagement and lipid distortion to enable the retrotranslocation of ERAD membrane substrates
8. An integrated view of p53 dynamics, function, and reactivation
9. A multiscale coarse-grained model of the SARS-CoV-2 virion
10. The flexibility of ACE2 in the context of SARS-CoV-2 infection
11. Multiscale Simulations Examining Glycan Shield Effects on Drug Binding to Influenza Neuraminidase
12. Multiscale simulation approaches to modeling drug–protein binding
13. Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking
14. Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant
15. APOBEC3B Nuclear Localization Requires Two Distinct N-Terminal Domain Surfaces
16. Ensemble Docking in Drug Discovery
17. The substrate-binding cap of the UDP-diacylglucosamine pyrophosphatase LpxH is highly flexible, enabling facile substrate binding and product release
18. Biomedical Big Data Training Collaborative (BBDTC): An effort to bridge the talent gap in biomedical science and research
19. Capturing Invisible Motions in the Transition from Ground to Rare Excited States of T4 Lysozyme L99A
20. Model of the Ankyrin and SOCS Box Protein, ASB9, E3 Ligase Reveals a Mechanism for Dynamic Ubiquitin Transfer
21. Biomedical Big Data Training Collaborative (BBDTC): An Effort to Bridge the Talent Gap in Biomedical Science and Research
22. Molecular Dynamics Analysis of Antibody Recognition and Escape by Human H1N1 Influenza Hemagglutinin
23. Computational approaches to mapping allosteric pathways
24. Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations
25. Will the Real Cryptic Pocket Please Stand Out?
26. The Local Dinucleotide Preference of APOBEC3G Can Be Altered from 5′-CC to 5′-TC by a Single Amino Acid Substitution
27. Teach–Discover–Treat (TDT): Collaborative computational drug discovery for neglected diseases
28. Derlin rhomboid pseudoproteases employ substrate engagement and lipid distortion to enable the retrotranslocation of ERAD membrane substrates
29. Harnessing molecular simulations to design stabilized SARS-CoV-2 S2 antigens
30. Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SME and molecular dynamics simulations
31. Cytosolic phospholipase A2 molecular dynamics and interactions with the endoplasmic reticulum membrane of raw macrophages
32. Advancements and challenges in multiscale milestoning methods for efficient and accurate prediction of biomolecular kinetics
33. Using generalized correlated motion analysis to understand how ligands influence communication pathways in SERCA
34. A potential interaction between the SARS-CoV-2 spike protein and nicotinic acetylcholine receptors
35. Distinct Glycan Topology for Avian and Human Sialopentasaccharide Receptor Analogues upon Binding Different Hemagglutinins: A Molecular Dynamics Perspective
36. Drug Discovery Gets a Boost from Data Science
37. An Open-Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries
38. The potassium-selective channel “NaK2K”: Why is it a potassium channel?
39. Stabilized SARS-CoV-2 spike S2 immunogens designed using insights from enhanced sampling molecular dynamics simulations
40. T-cell immunoglobulin and mucin-domain containing protein (TIM) structural dynamics revealed by molecular dynamics simulations
41. Mesoscale simulations illuminate the functional interplay and the vulnerabilities of influenza virus glycoproteins
42. Hybrid enhanced sampling approaches to gain structural insights into leucine-rich repeat kinase 2 (LRRK2) Parkinson's disease mutation
43. Gaussian-accelerated molecular dynamics to probe mutations in Parkinson's LRRK2 gene
44. Structural Elements in IGP Synthase Exclude Water to Optimize Ammonia Transfer
45. Architecture and self-assembly of the jumbo phage nucleus-like compartment
46. The roles of glycans in the SARS-CoV-2 spike protein
47. Developing inhibitors of the SARS-CoV-2 main protease
48. Probing key interactions between SARS-CoV-2 spike and heparan sulfate
49. Computational investigation of glycosaminoglycan cofactors in SARS-CoV-2 infection dynamics
50. Whole virion simulations unveiling the hemagglutinin-neuraminidase interplay
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