276 results on '"Amaro, Rommie E."'
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2. Breaking Down the Bottlebrush: Atomically-Detailed Structural Dynamics of Mucins
3. Integrating cellular electron microscopy with multimodal data to explore biology across space and time
4. Allosteric modulation by the fatty acid site in the glycosylated SARS-CoV-2 spike
5. Simulation-Driven Design of Stabilized SARS-CoV-2 Spike S2 Immunogens
6. Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SmE
7. Multiscale computational modeling of the effects of 2’-deoxy-ATP on cardiac muscle calcium handling
8. Voyager – An Innovative Computational Resource for Artificial Intelligence & Machine Learning Applications in Science and Engineering
9. Revealing the Impacts of Chemical Complexity on Submicrometer Sea Spray Aerosol Morphology
10. Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations
11. SARS-CoV-2 evolved variants optimize binding to cellular glycocalyx
12. Transmissible SARS-CoV-2 variants with resistance to clinical protease inhibitors
13. APOBEC3A Catalytic Inactivity Mutation Induces Tertiary Structure Destabilization
14. Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SmE
15. The potassium-selective channel “NaK2K”: Why is it a potassium channel?
16. Gaussian-accelerated molecular dynamics to probe mutations in Parkinson's LRRK2 gene
17. T-cell immunoglobulin and mucin-domain containing protein (TIM) structural dynamics revealed by molecular dynamics simulations
18. Stabilized SARS-CoV-2 spike S2 immunogens designed using insights from enhanced sampling molecular dynamics simulations
19. Mesoscale simulations illuminate the functional interplay and the vulnerabilities of influenza virus glycoproteins
20. DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling
21. Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry
22. Brownian dynamics simulations of biomolecular diffusional association processes
23. Breathing and Tilting: Mesoscale Simulations Illuminate Influenza Glycoprotein Vulnerabilities
24. Selectivity and ranking of tight-binding JAK-STAT inhibitors using Markovian milestoning with Voronoi tessellations
25. Positively bound: Remapping of Increased Positive Charge Drives SARS-CoV-2 Spike Evolution to Optimize its Binding to Cell Surface Receptors
26. #COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
27. Spike-heparan sulfate interactions in SARS-CoV-2 infection
28. Targeted protein S-nitrosylation of ACE2 inhibits SARS-CoV-2 infection
29. Discovery of compounds that reactivate p53 mutants in vitro and in vivo
30. Transmissible SARS-CoV-2 variants with resistance to clinical protease inhibitors
31. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence
32. Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities
33. Architecture and self-assembly of the jumbo bacteriophage nuclear shell
34. Gaussian Accelerated Molecular Dynamics in OpenMM
35. SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
36. Abstract 2135: Targeting N-Myc in neuroblastoma cells with selective Aurora kinase A degraders
37. Targeting N-Myc in Neuroblastoma with Selective Aurora Kinase A Degraders
38. Targeted protein S-nitrosylation of ACE2 as potential treatment to prevent spread of SARS-CoV-2 infection
39. Inhibition of PRMT5 by Market Drugs as a Novel Cancer Therapeutic Avenue
40. Amino Acids Are Driven to the Interface by Salts and Acidic Environments
41. Derlin rhomboid pseudoproteases employ substrate engagement and lipid distortion to enable the retrotranslocation of ERAD membrane substrates
42. Benchmarking ensemble docking methods in D3R Grand Challenge 4
43. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding
44. Architecture and self-assembly of the jumbo bacteriophage nuclear shell
45. Structure and dynamics of SARS-CoV-2 proofreading exoribonuclease ExoN
46. Architecture and self-assembly of the jumbo phage nucleus-like compartment
47. The roles of glycans in the SARS-CoV-2 spike protein
48. Whole virion simulations unveiling the hemagglutinin-neuraminidase interplay
49. Developing inhibitors of the SARS-CoV-2 main protease
50. Probing key interactions between SARS-CoV-2 spike and heparan sulfate
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