Ada Sedova
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Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19
A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ...
Journal of chemical information and modeling 60 (12), 5832-5852, 2020
GPU-accelerated drug discovery with docking on the Summit supercomputer: porting, optimization, and application to COVID-19 research
S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ...
Proceedings of the 11th ACM international conference on bioinformatics …, 2020
High-throughput virtual laboratory for drug discovery using massive datasets
J Glaser, JV Vermaas, DM Rogers, J Larkin, S LeGrand, S Boehm, ...
The International Journal of High Performance Computing Applications 35 (5 …, 2021
High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability
A Sedova, JD Eblen, R Budiardja, A Tharrington, JC Smith
2018 IEEE/ACM International Workshop on Performance, Portability and …, 2018
Supercomputing pipelines search for therapeutics against COVID-19
JV Vermaas, A Sedova, MB Baker, S Boehm, DM Rogers, J Larkin, ...
Computing in Science & Engineering 23 (1), 7-16, 2020
Hit expansion of a noncovalent SARS-CoV-2 main protease inhibitor
J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ...
ACS Pharmacology & Translational Science 5 (4), 255-265, 2022
Sequence and Temperature Influence on Kinetics of DNA Strand Displacement at Gold Electrode Surfaces
K Biala, A Sedova, GU Flechsig
ACS Applied Materials & Interfaces 7 (36), 19948-19959, 2015
Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer
J Ossyra, A Sedova, A Tharrington, F Noé, C Clementi, JC Smith
High Performance Computing. ISC High Performance 2019. Lecture Notes in …, 2019
Dips-plus: The enhanced database of interacting protein structures for interface prediction
A Morehead, C Chen, A Sedova, J Cheng
Scientific Data 10 (1), 509, 2023
SARS-CoV2 billion-compound docking
DM Rogers, R Agarwal, JV Vermaas, MD Smith, RT Rajeshwar, C Cooper, ...
Scientific Data 10 (1), 173, 2023
RNA approaches the B‐form in stacked single strand dinucleotide contexts
A Sedova, NK Banavali
Biopolymers 105 (2), 65-82, 2016
High-performance deep learning toolbox for genome-scale prediction of protein structure and function
M Gao, P Lund-Andersen, A Morehead, S Mahmud, C Chen, X Chen, ...
2021 IEEE/ACM Workshop on Machine Learning in High Performance Computing …, 2021
Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer
M Gao, M Coletti, RB Davidson, R Prout, S Abraham, B Hernandez, ...
2022 IEEE International Parallel and Distributed Processing Symposium …, 2022
Geometric patterns for neighboring bases near the stacked state in nucleic acid strands
A Sedova, NK Banavali
Biochemistry 56 (10), 1426-1443, 2017
tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking
DJ Hsu, RB Davidson, A Sedova, J Glaser
Journal of Chemical Information and Modeling, 2023
Addressing load imbalance in bioinformatics and biomedical applications: Efficient scheduling across multiple GPUs
M Thavappiragasam, V Kale, O Hernandez, A Sedova
2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM …, 2021
Highly Interactive, Steered Scientific Workflows on HPC Systems: Optimizing Design Solutions.
JR Ossyra, A Sedova, MB Baker, JC Smith
High Performance Computing. ISC High Performance 2019. Lecture Notes in …, 2019
Amplified detection of single base mismatches with the competing-strand assay reveals complex kinetic and thermodynamic behavior of strand displacement at the electrode surface
K Biała, A Sedova, M Mix, K Bär, P Orsag, M Fojta, GU Flechsig
Electrochimica Acta 285, 272-283, 2018
Performance portability of molecular docking miniapp on leadership computing platforms
M Thavappiragasam, A Scheinberg, W Elwasif, O Hernandez, A Sedova
2020 IEEE/ACM International Workshop on Performance, Portability and …, 2020
Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spectroscopy and Ab Initio Simulations
A Pandey, A Sedova, LL Daemen, Y Cheng, AJ Ramirez-Cuesta
Crystal Growth & Design 18 (9), 4815-4821, 2018
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