| SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ... Cell Stem Cell 29 (2), 217-231. e8, 2022 | 172 | 2022 |
| Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning/molecular mechanics potentials DA Rufa, HE Bruce Macdonald, J Fass, M Wieder, PB Grinaway, ... BioRxiv, 2020.07. 29.227959, 2020 | 73 | 2020 |
| COVID moonshot: open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine … H Achdout, A Aimon, E Bar-David, GM Morris BioRxiv, 2020 | 53 | 2020 |
| 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 | 36 | 2020 |
| Tuning the Baird aromatic triplet-state energy of cyclooctatetraene to maximize the self-healing mechanism in organic fluorophores AK Pati, O El Bakouri, S Jockusch, Z Zhou, RB Altman, GA Fitzgerald, ... Proceedings of the National Academy of Sciences 117 (39), 24305-24315, 2020 | 34 | 2020 |
| 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 | 24 | 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 | 24 | 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 | 13 | 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 | 8 | 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 | 1 | 2024 |
| Evidence for adaptive evolution in the receptor-binding domain of seasonal coronaviruses (preprint) K Kistler, T Bedford, A Undale, K Arora, NM Arora, BPD Purkayastha, ... | | 2020 |
| A cell-free antibody engineering platform rapidly generates SARS-CoV-2 neutralizing antibodies (preprint) X Chen, M Gentili, N Hacohen, A Regev, H Barr, A Ben-Shmuel, J Bennett, ... | | 2020 |
| PRAK-03202: A triple antigen VLP vaccine candidate against SARS CoV-2 (preprint) S Mazumder, R Rastogi, A Undale, K Arora, NM Arora, BPD Purkayastha, ... | | 2020 |
| Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitor Therapeutics (preprint) H Achdout, A Aimon, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, ... | | 2020 |
| 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 |
| Adaptive sampling for alchemical free energy calculations and applications for drug design HE Bruce Macdonald, DA Rufa, PB Grinaway, JD Chodera | | |
