grand: A Python Module for Grand Canonical Water Sampling in OpenMM von Samways, Marley L, Bruce Macdonald, Hannah E, Essex, Jonathan W

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Water molecules at protein-drug interfaces: computational prediction and analysis methods von Samways, Marley L, Taylor, Richard D, Bruce Macdonald, Hannah E, Essex, Jonathan W

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End-to-end differentiable construction of molecular mechanics force fields von Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E, Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E, Takaba, Kenichiro, Chodera, John D

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Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations von Bruce Macdonald, Hannah E, Cave-Ayland, Christopher, Ross, Gregory A, Essex, Jonathan W

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Water Networks in Complexes between Proteins and FDA-Approved Drugs von Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.

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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo von Ross, Gregory A, Bruce Macdonald, Hannah E, Cave-Ayland, Christopher, Cabedo Martinez, Ana I, Essex, Jonathan W

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Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity von Thomaston, Jessica L, Samways, Marley L, Konstantinidi, Athina, Ma, Chunlong, Hu, Yanmei, Bruce Macdonald, Hannah E, Wang, Jun, Essex, Jonathan W, DeGrado, William F, Kolocouris, Antonios

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Polymorphism in crystals of bis(4-bromophenyl)fumaronitrile through vapour phase growth von Jensen, Torsten T, Potticary, Jason, Terry, Lui R, Bruce Macdonald, Hannah E, Brandenburg, Jan Gerit, Hall, Simon R

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Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR von Smeddle, Graham M., Bruce Macdonald, Hannah E., Essex, Jonathan W., Khalid, Syma

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SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids von Reimer, Katharina C., Nagai, James S., Varghese, Finny S., Overheul, Gijs J., Roverts, Rona, Willemsen, Brigith, Beukenboom, Marcel, Dunnen, Wilfred den, Triana, Sergio H., Timm, Marie-Cherelle, van den Berge, Bartholomeus T., Nlandu, Quincy, Heijnert, Joelle, Bindels, Eric M.J., Hoogenboezem, Remco M., Mooren, Fieke, Kuppe, Christoph, Grünberg, Katrien, Steenbergen, Eric J., Czogalla, Jan, Sommerdijk, Nico, Akiva, Anat, Boor, Peter, Huber, Tobias B., Bar-David, Elad, Barr, Haim, Boby, Melissa L., Borden, Bruce, Bowman, Gregory R., Brun, Juliane, BVNBS, Sarma, Carbery, Anna, Chernychenko, Eugene, Clyde, Austin, Coffland, Joseph E., Cole, Jason, Cox, Lisa, Dudgeon, Tim, Dunnett, Louise, Erez, Noam, Fate, Gwen, Ferrins, Lori, Foster, Richard, Foster, Holly, Gabizon, Ronen, Gawriljuk, Victor O., Gehrtz, Paul, Gileadi, Carina, Giroud, Charline, Glen, Robert, Gorichko, Marian, Griffen, Ed J., Heer, Jag, Hill, Michelle, Horrell, Sam, Jajack, Andrew, De Jonghe, Steven, Kantsadi, Anastassia L., Koekemoer, Lizbe, Lee, Alpha A., Lefker, Bruce A., Macdonald, Hannah Bruce, Maclean, Beth, McCorkindale, Willam, McGovern, Briana L., Michurin, Oleg, Morris, Aaron, Morris, Garret M., Neyts, Johan, Oliva, Glaucius, Overheul, Gijs J., Owen, David, Psenak, Vladimir, Pai, Ruby, Paran, Nir, Perry, Benjamin, Pingle, Maneesh, Politi, Boaz, Powell, Ailsa, Puni, Reut, Resnick, Efrat, Rosales, Romel, Schofield, Chris, Shafeev, Mikhail, Sittner, Assa, Skyner, Rachael, Spencer, John, Tamir, Hadas, Tennant, Rachael, Tumber, Anthony, van Rij, Ronald P., Voelz, Vincent, Volkamer, Andra, von Delft, Annette, White, Kris M., Wright, Nathan, Zidane, Hadeer, Costa, Ivan G., Schneider, Rebekka K., Smeets, Bart

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors von Boby, Melissa L, Fearon, Daren, Ferla, Matteo, Filep, Mihajlo, Koekemoer, Lizbé, Robinson, Matthew C, Chodera, John D, Lee, Alpha A, London, Nir, von Delft, Annette, von Delft, Frank, Achdout, Hagit, Aimon, Anthony, Alonzi, Dominic S, Arbon, Robert, Aschenbrenner, Jasmin C, Balcomb, Blake H, Bar-David, Elad, Barr, Haim, Ben-Shmuel, Amir, Bennett, James, Bilenko, Vitaliy A, Borden, Bruce, Boulet, Pascale, Bowman, Gregory R, Brewitz, Lennart, Brun, Juliane, Bvnbs, Sarma, Calmiano, Mark, Carbery, Anna, Carney, Daniel W, Cattermole, Emma, Chang, Edcon, Chernyshenko, Eugene, Clyde, Austin, Coffland, Joseph E, Cohen, Galit, Cole, Jason C, Contini, Alessandro, Cox, Lisa, Croll, Tristan Ian, Cvitkovic, Milan, De Jonghe, Steven, Dias, Alex, Donckers, Kim, Dotson, David L, Douangamath, Alice, Duberstein, Shirly, Dudgeon, Tim, Dunnett, Louise E, Eastman, Peter, Erez, Noam, Eyermann, Charles J, Fairhead, Michael, Fate, Gwen, Fedorov, Oleg, Fernandes, Rafaela S, Ferrins, Lori, Foster, Richard, Foster, Holly, Fraisse, Laurent, Gabizon, Ronen, García-Sastre, Adolfo, Gawriljuk, Victor O, Gehrtz, Paul, Gileadi, Carina, Giroud, Charline, Glass, William G, Glen, Robert C, Glinert, Itai, Godoy, Andre S, Gorichko, Marian, Gorrie-Stone, Tyler, Griffen, Ed J, Haneef, Amna, Hassell Hart, Storm, Heer, Jag, Henry, Michael, Hill, Michelle, Horrell, Sam, Huang, Qiu Yu Judy, Huliak, Victor D, Hurley, Matthew F D, Israely, Tomer, Jajack, Andrew, Jansen, Jitske, Jnoff, Eric, Jochmans, Dirk, John, Tobias, Kaminow, Benjamin, Kang, Lulu, Kantsadi, Anastassia L, Kenny, Peter W, Kiappes, J L, Kinakh, Serhii O, Kovar, Boris, Krojer, Tobias, La, Van Ngoc Thuy, Laghnimi-Hahn, Sophie, Lefker, Bruce A

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Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR von Saunders, Graham M., Bruce Macdonald, Hannah E., Essex, Jonathan W., Khalid, Syma

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Turning high-throughput structural biology into predictive inhibitor design von Saar, Kadi L, McCorkindale, William, Fearon, Daren, Boby, Melissa, Barr, Haim, Ben-Shmuel, Amir, London, Nir, von Delft, Frank, Chodera, John D, Lee, Alpha A

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Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks von Hahn, David F, Bayly, Christopher I, Macdonald, Hannah E Bruce, Chodera, John D, Gapsys, Vytautas, Antonia S J S Mey, Mobley, David L, Laura Perez Benito, Schindler, Christina E M, Tresadern, Gary, Warren, Gregory L

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Best Practices for Alchemical Free Energy Calculations von 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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