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Sedova, Ada
44  Ergebnisse:
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1

Deep-Learning Interatomic Potential Connects Molecular Stru..:

Chahal, Rajni ; Toomey, Michael D. ; Kearney, Logan T....
ACS Applied Materials & Interfaces.  , 2024
Link: https://doi.org/10.1021/..
 
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2

Tracing mechanistic pathways and reaction kinetics toward e..:

Gibson, Luke D. ; Roy, Santanu ; Khanal, Rabi...
Chemical Science.  15 (2024)  9 - p. 3116-3129 , 2024
Link: https://doi.org/10.1039/..
 
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3

Quantifying platinum binding on protein-functionalized magn..:

Bradley, Veronica C. ; Manard, Benjamin T. ; Hendriks, Lyndsey...
Analytical Methods.  16 (2024)  20 - p. 3192-3201 , 2024
Link: https://doi.org/10.1039/..
 
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4

Predicted structural proteome of Sphagnum divinum and prote..:

Davidson, Russell B ; Coletti, Mark ; Gao, Mu...
Bioinformatics.  39 (2023)  8 - p. , 2023
Link: https://doi.org/10.1093/..
 
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5

DIPS-Plus: The enhanced database of interacting protein str..:

Morehead, Alex ; Chen, Chen ; Sedova, Ada.
Scientific Data.  10 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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6

SARS-CoV2 billion-compound docking:

Rogers, David M. ; Agarwal, Rupesh ; Vermaas, Josh V....
Scientific Data.  10 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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7

tinyIFD: A High-Throughput Binding Pose Refinement Workflow..:

Hsu, Darren J. ; Davidson, Russell B. ; Sedova, Ada.
Journal of Chemical Information and Modeling.  63 (2023)  11 - p. 3438-3447 , 2023
Link: https://doi.org/10.1021/..
 
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8

Multiobjective Hyperparameter Optimization for Deep Learnin..:

, In: Proceedings of the 52nd International Conference on Parallel Processing Workshops,
Coletti, Mark ; Sedova, Ada ; Chahal, Rajni... - p. 172-179 , 2023
Link: https://dl.acm.org/doi/1..
 
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9

Proteome-scale Deployment of Protein Structure Prediction W..:

, In: 2022 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW),
Gao, Mu ; Coletti, Mark ; Davidson, Russell B.... - p. 206-215 , 2022
Link: https://doi.org/10.1109/..
 
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10

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inh..:

Glaser, Jens ; Sedova, Ada ; Galanie, Stephanie...
ACS Pharmacology & Translational Science.  5 (2022)  4 - p. 255-265 , 2022
Link: https://doi.org/10.1021/..
 
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11

Portability for GPU-accelerated molecular docking applicati..:

, In: 2022 22nd IEEE International Symposium on Cluster, Cloud and Internet Computing (CCGrid),
Thavappiragasam, Mathialakan ; Elwasif, Wael ; Sedova, Ada - p. 975-984 , 2022
Link: https://doi.org/10.1109/..
 
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12

Supercomputing Pipelines Search for Therapeutics Against CO..:

Vermaas, Josh Vincent ; Sedova, Ada ; Baker, Matthew B....
Computing in Science & Engineering.  23 (2021)  1 - p. 7-16 , 2021
Link: https://doi.org/10.1109/..
 
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13

Modeling protein structures from predicted contacts with mo..:

, In: Proceedings of the 12th ACM Conference on Bioinformatics, Computational Biology, and Health Informatics,
Davidson, Russell B. ; Thavappiragasam, Mathialakan ; Effler, T. Chad... - p. 1-10 , 2021
Link: https://dl.acm.org/doi/1..
 
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14

High-throughput virtual laboratory for drug discovery using..:

Glaser, Jens ; Vermaas, Josh V ; Rogers, David M...
The International Journal of High Performance Computing Applications.  35 (2021)  5 - p. 452-468 , 2021
Link: https://doi.org/10.1177/..
 
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15

GPU-Accelerated Drug Discovery with Docking on the Summit S..:

, In: Proceedings of the 11th ACM International Conference on Bioinformatics, Computational Biology and Health Informatics,
LeGrand, Scott ; Scheinberg, Aaron ; Tillack, Andreas F.... - p. 1-10 , 2020
Link: https://dl.acm.org/doi/1..
 
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