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Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors COVID Moonshot Consortium, H Achdout, A Aimon, DS Alonzi, R Arbon, ... BioRxiv, 2020.10. 29.339317, 2020 | 39 | 2020 |
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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 35 | 2023 |
End-to-end differentiable construction of molecular mechanics force fields Y Wang, J Fass, B Kaminow, JE Herr, D Rufa, I Zhang, I Pulido, M Henry, ... Chemical Science 13 (41), 12016-12033, 2022 | 33 | 2022 |
End-to-end differentiable molecular mechanics force field construction Y Wang, J Fass, B Kaminow, JE Herr, D Rufa, I Zhang, I Pulido, M Henry, ... arXiv preprint arXiv:2010.01196, 2020 | 16 | 2020 |
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein: protein complex I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ... Journal of chemical theory and computation 19 (15), 4863-4882, 2023 | 9 | 2023 |
Perses DA Rufa, I Zhang, HE Bruce Macdonald, PB Grinaway, I Pulido, ... Please cite this software using these metadata, 2022 | 3 | 2022 |
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein: Protein Complex I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ... Journal of Chemical Theory and Computation 20 (2), 990-991, 2024 | | 2024 |
2017 T Division Lightning Talks ML Ramsey, JAMM Abeywardhana, CM Adams, LC Adams, AL Carter, ... Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2017 | | 2017 |
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