A review of methods for the calculation of solution free energies and the modelling of systems in solution von Skyner, R. E, McDonagh, J. L, Groom, C. R, van Mourik, T, Mitchell, J. B. O

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Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs) von Skyner, R. E., Mitchell, J. B. O., Groom, C. R.

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Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)Electronic supplementary information (ESI) available: All M... von Skyner, R. E, Mitchell, J. B. O, Groom, C. R

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Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking von Schuller, Marion, Correy, Galen J., Gahbauer, Stefan, Fearon, Daren, Wu, Taiasean, Díaz, Roberto Efraín, Young, Iris D., Carvalho Martins, Luan, Smith, Dominique H., Schulze-Gahmen, Ursula, Owens, Tristan W., Deshpande, Ishan, Merz, Gregory E., Thwin, Aye C., Biel, Justin T., Peters, Jessica K., Moritz, Michelle, Herrera, Nadia, Kratochvil, Huong T., Aimon, Anthony, Bennett, James M., Brandao Neto, Jose, Cohen, Aina E., Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fedorov, Oleg, Ferla, Matteo P., Fuchs, Martin R., Gorrie-Stone, Tyler J., Holton, James M., Johnson, Michael G., Krojer, Tobias, Meigs, George, Powell, Ailsa J., Rack, Johannes Gregor Matthias, Rangel, Victor L., Russi, Silvia, Skyner, Rachael E., Smith, Clyde A., Soares, Alexei S., Wierman, Jennifer L., Zhu, Kang, O’Brien, Peter, Jura, Natalia, Ashworth, Alan, Irwin, John J., Thompson, Michael C., Gestwicki, Jason E., von Delft, Frank, Shoichet, Brian K., Fraser, James S., Ahel, Ivan

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Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source von Fearon, D., Aimon, A., Aschenbrenner, J.C., Balcomb, B.H., Barker, I.A., Bertram, F.K.R., Brandao-Neto, J., Dias, A., Douangamath, A., Dunnett, L., Godoy, A.S., Gorrie-Stone, T.J., Koekemoer, L., Krojer, T., Lithgo, R.M., Lukacik, P., Marples, P. G., Mikolajek, H., Nelson, E., Nidamarthi, K.H.V, Owen, C. D., Powell, A.J., Rangel, V. L., Skyner, R., Strain-Damerell, C.M., Thompson, W., Tomlinson, C. W. E., Wild, C., Walsh, M.A., von Delft, F.

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Nsp3 macrodomain of SARS-CoV-2 ; A Target Enabling Package von Schuller, Marion, Correy, Galen J., Gahbauer, Stefan, Fearon, Daren, Taiasean Wu, Díaz, Roberto Efraín, Young, Iris D., Martins, Luan Carvalho, Smith, Dominique H., Schulze-Gahmen, Ursula, Owens, Tristan W., Ishan Deshpande, Merz, Gregory E., Aye C. Thwin, Biel, Justin T., Peters, Jessica K., Moritz, Michelle, Herrera, Nadia, Kratochvil, Huong T., CRG Structural Biology Consortium, Aimon, Anthony, Bennett, James M., Neto, Jose Brandao, Cohen, Aina E., Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fedorov, Oleg, Bezerra, Gustavo Arruda, Ferla, Matteo P., Fuchs, Martin R., Gorrie-Stone, Tyler J., Holton, James M., Johnson, Michael G., Krojer, Tobias, Meigs, George, Powell, Ailsa J., Rack, Johannes Gregor Matthias, Rangel, Victor L., Russi, Silvia, Skyner, Rachael E., Smith, Clyde A., Soares, Alexei S., Wierman, Jennifer L., Zhu, Kang, O'Brien, Peter, Jura, Natalia, Ashworth, Alan, Irwin, John J., Thompson, Michael C., Gestwicki, Jason E., Von Delft, Frank, Shoichet, Brian K., Fraser, James S.

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