Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies by Scheen, Jenke, Wu, Wilson, Mey, Antonia S. J. S, Tosco, Paolo, Mackey, Mark, Michel, Julien

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Data-driven generation of perturbation networks for relative binding free energy calculations by Scheen, Jenke, Mackey, Mark, Michel, Julien

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EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment by Wang, Yuanqing, Pulido, Iván, Takaba, Kenichiro, Kaminow, Benjamin, Scheen, Jenke, Wang, Lily, Chodera, John D.

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EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment by Wang, Yuanqing, Pulido, Iván, Takaba, Kenichiro, Kaminow, Benjamin, Scheen, Jenke, Wang, Lily, Chodera, John D

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Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding by Singh, Sukrit, Gapsys, Vytautas, Aldeghi, Matteo, Schaller, David, Rangwala, Aziz M, White, Jessica B, Bluck, Joseph P, Scheen, Jenke, Glass, William G, Guo, Jiaye, Sikander Hayat, De Groot, Bert L, Volkamer, Andrea, Christ, Clara D, Seeliger, Markus A, Chodera, John D

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Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors by Aimon, Anthony, Bar-David, Elad, Barr, Haim, Bilenko, Vitaliy A, Bowman, Gregory R, Brwewitz, Lennart, Sarma Bvnbs, Carbery, Anna, Carney, Daniel, Cattermole, Emma, Chang, Edcon, Cohen, Galit, Cole, Jason, Croll, Tristan Ian, Cvitkovic, Milan, Dias, Alex, Donckers, Kim, Dotson, David L, Duberstein, Shirly, Dunnett, Louise, Fairhead, Mike, Ferla, Matteo, Fernandes, Rafaela S, Ferrins, Lori, Foster, Richard, Fraisse, Laurent, Giroud, Charline, Glass, William G, Glen, Robert, Godoy, Andre S, Gorichko, Marian, Gorrie-Stone, Tyler, Hahn, Sophie, Heer, Jag, Henry, Michael, Israely, Tomer, Jajack, Andrew, Jochmans, Dirk, Tobias, John, Kang, Lulu, Kantsadi, Anastassia L, Kenny, Peter W, Kiappes, J L, La, Van, Lefker, Bruce A, London, Nir, Lukacik, Petra, Macdonald, Hannah Bruce, Maclean, Elizabeth M, Mccorkindale, Willam, Melamed, Sharon, Melnykov, Kostiantyn P, Miesen, Pascal, Mikolajek, Halina, Minh, David, Jose Brandao Neto, Neyts, Johan, Oliva, Glaucius, Pai, Ruby, Pan, Jin, Paran, Nir, Perry, Benjamin, Pingle, Maneesh, Powell, Ailsa, Pulido, Ivan, Rangel, Victor L, Reddi, Rambabu N, Reid, St Patrick, Rodriguez-Guerra, Jaime, Rosales, Romel, Rufa, Dominic A, Saar, Kadi, Kumar Singh Saikatendu, Eidarus Salah, Shafeev, Mikhail, Shaqra, Ala M, Sittner, Assa, Sjo, Peter, Skyner, Rachael, Smalley, Adam, Solmesky, Leonardo J, Spencer, John, Swamy, Vishwanath, Thompson, Warren, Thompson, Andrew, Tomlinson, Charlie, Tsurupa, Igor S, Tumber, Anthony, Vaschetto, Mariana, Vitner, Einat B, Voelz, Vincent, Frank Von Delft, Walsh, Martin, Weatherall, Charlie, Wild, Conor Francis, Witt, Karolina D, Wright, Nathan, Zaidmann, Daniel, Zitzmann, Nicole, Zvornicanin, Sarah N

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Best Practices for Alchemical Free Energy Calculations by Antonia S J S Mey, Allen, Bryce, Macdonald, Hannah E Bruce, Chodera, John D, Kuhn, Maximilian, Julien, Michel, Mobley, David L, Naden, Levi N, Prasad, Samarjeet, Rizzi, Andrea, Scheen, Jenke, Shirts, Michael R, Tresadern, Gary, Xu, Huafeng

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