| 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 | 214 | 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 | 88 | 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 | 53 | 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 | 42 | 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 | 32 | 2020 |
| 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 | 31 | 2023 |
| 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 | 30 | 2022 |
| SARS-CoV2 billion-compound docking DM Rogers, R Agarwal, JV Vermaas, MD Smith, RT Rajeshwar, C Cooper, ... Scientific Data 10 (1), 173, 2023 | 26 | 2023 |
| 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 | 20 | 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 | 18 | 2019 |
| Impacts of floating-point non-associativity on reproducibility for HPC and deep learning applications S Shanmugavelu, M Taillefumier, C Culver, O Hernandez, M Coletti, ... SC24-W: Workshops of the International Conference for High Performance …, 2024 | 16 | 2024 |
| 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 | 15 | 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 | 14 | 2022 |
| 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 | 13 | 2020 |
| RNA approaches the B‐form in stacked single strand dinucleotide contexts A Sedova, NK Banavali Biopolymers 105 (2), 65-82, 2016 | 13 | 2016 |
| 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 | 12 | 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 | 11 | 2021 |
| Geometric patterns for neighboring bases near the stacked state in nucleic acid strands A Sedova, NK Banavali Biochemistry 56 (10), 1426-1443, 2017 | 10 | 2017 |
| Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide performance across all platforms? M Thavappiragasam, W Elwasif, A Sedova 2022 22nd IEEE International Symposium on Cluster, Cloud and Internet …, 2022 | 8 | 2022 |
| Deep-learning interatomic potential connects molecular structural ordering to the macroscale properties of polyacrylonitrile R Chahal, MD Toomey, LT Kearney, A Sedova, JT Damron, AK Naskar, ... ACS Applied Materials & Interfaces 16 (28), 36878-36891, 2024 | 7 | 2024 |
Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov
