| Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation MP Muller, T Jiang, C Sun, M Lihan, S Pant, P Mahinthichaichan, A Trifan, ... Chemical reviews 119 (9), 6086-6161, 2019 | 198 | 2019 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 151 | 2021 |
| High-throughput virtual screening and validation of a sars-cov-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 82 | 2021 |
| # COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... bioRxiv, 2021 | 59 | 2021 |
| Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high-performance computers AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... Interface Focus 11 (6), 20210018, 2021 | 34 | 2021 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... 50th International Conference on Parallel Processing, 1-12, 2021 | 33 | 2021 |
| Scalable HPC & AI infrastructure for COVID-19 therapeutics H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 21 | 2021 |
| Intelligent Resolution: Integrating Cryo-EM with AI-driven Multi-resolution Simulations to Observe the SARS-CoV-2 Replication-Transcription Machinery in Action A Trifan, D Gorgun, Z Li, A Brace, M Zvyagin, H Ma, AR Clyde, DA Clark, ... bioRxiv, 2021 | 12 | 2021 |
| Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles A Brace, H Lee, H Ma, A Trifan, M Turilli, I Yakushin, T Munson, I Foster, ... arXiv preprint arXiv:2104.04797, 2021 | 11 | 2021 |
| Coupling streaming AI and HPC ensembles to achieve 100–1000× faster biomolecular simulations A Brace, I Yakushin, H Ma, A Trifan, T Munson, I Foster, A Ramanathan, ... 2022 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2022 | 10 | 2022 |
| Calmodulin complexes with brain and muscle creatine kinase peptides J Sprenger, A Trifan, N Patel, A Vanderbeck, J Bredfelt, E Tajkhorshid, ... Current Research in Structural Biology 3, 121-132, 2021 | 6 | 2021 |
| Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription … A Trifan, D Gorgun, M Salim, Z Li, A Brace, M Zvyagin, H Ma, A Clyde, ... The International Journal of High Performance Computing Applications …, 2022 | 4 | 2022 |
| Scalable HPC & AI Infrastructure for COVID-19 H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... | 1 | 2010 |
| Pandemic drugs at pandemic speed: Accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high performance computers AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... arXiv e-prints, arXiv: 2103.02843, 2021 | | 2021 |
| # COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol (preprint) A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... | | 2021 |
| Benchmarking Machine Learning Workloads in Structural Bioinformatics Applications H Ma, A Clyde, A Trifan, V Vishwanath, A Ramanathan, D Bhowmik, S Jha interactions 27, 32, 2018 | | 2018 |
