Assessment of Binding Affinity via Alchemical Free-Energy Calculations von Kuhn, Maximilian, Firth-Clark, Stuart, Tosco, Paolo, Mey, Antonia S. J. S., Mackey, Mark, Michel, Julien

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

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Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states von Wu, Hao, Mey, Antonia S J S, Rosta, Edina, Noé, Frank

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Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A von Juárez-Jiménez, Jordi, Gupta, Arun A, Karunanithy, Gogulan, Mey, Antonia S. J. S, Georgiou, Charis, Ioannidis, Harris, De Simone, Alessio, Barlow, Paul N, Hulme, Alison N, Walkinshaw, Malcolm D, Baldwin, Andrew J, Michel, Julien

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Dynamic properties of force fields von Vitalini, F, Mey, A S J S, Noé, F, Keller, B G

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Variational Approach to Molecular Kinetics von Nüske, Feliks, Keller, Bettina G, Pérez-Hernández, Guillermo, Mey, Antonia S. J. S, Noé, Frank

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Self-organized emergence of folded protein-like network structures from geometric constraints von Molkenthin, Nora, Muehle, Steffen, Mey, Antonia S. J. S., Timme, Marc

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Digital skills in chemical education von McCluskey, Andrew R., Rivera, Miguel, Mey, Antonia S. J. S.

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Efficient Purification of Cowpea Chlorotic Mottle Virus by a Novel Peptide Aptamer von Tscheuschner, Georg, Ponader, Marco, Raab, Christopher, Weider, Prisca S, Hartfiel, Reni, Kaufmann, Jan Ole, Völzke, Jule L, Bosc-Bierne, Gaby, Prinz, Carsten, Schwaar, Timm, Andrle, Paul, Bäßler, Henriette, Nguyen, Khoa, Zhu, Yanchen, Mey, Antonia S J S, Mostafa, Amr, Bald, Ilko, Weller, Michael G

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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors von Granadino-Roldán, José M, Mey, Antonia S J S, Pérez González, Juan J, Bosisio, Stefano, Rubio-Martinez, Jaime, Michel, Julien

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Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations von Nelson, Lauren, Bariami, Sofia, Ringrose, Chris, Horton, Joshua T, Kurdekar, Vadiraj, Mey, Antonia S. J. S, Michel, Julien, Cole, Daniel J

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Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge von Bosisio, Stefano, Mey, Antonia S. J. S., Michel, Julien

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xTRAM: Estimating Equilibrium Expectations from Time-Correlated Simulation Data at Multiple Thermodynamic States von Mey, Antonia S. J. S., Wu, Hao, Noé, Frank

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Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations von Mey, Antonia S. J. S., Jiménez, Jordi Juárez, Michel, Julien

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Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs von Woods, Christopher J., Hedges, Lester O., Mulholland, Adrian J., Malaisree, Maturos, Tosco, Paolo, Loeffler, Hannes H., Suruzhon, Miroslav, Burman, Matthew, Bariami, Sofia, Bosisio, Stefano, Calabro, Gaetano, Clark, Finlay, Mey, Antonia S. J. S., Michel, Julien

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Dynamic Profiling of β‑Coronavirus 3CL Mpro Protease Ligand-Binding Sites von Cho, Eunice, Rosa, Margarida, Anjum, Ruhi, Mehmood, Saman, Soban, Mariya, Mujtaba, Moniza, Bux, Khair, Moin, Syed T, Tanweer, Mohammad, Dantu, Sarath, Pandini, Alessandro, Yin, Junqi, Ma, Heng, Ramanathan, Arvind, Islam, Barira, Mey, Antonia S. J. S, Bhowmik, Debsindhu, Haider, Shozeb

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Elucidation of Nonadditive Effects in Protein–Ligand Binding Energies: Thrombin as a Case Study von Calabrò, Gaetano, Woods, Christopher J, Powlesland, Francis, Mey, Antonia S. J. S, Mulholland, Adrian J, Michel, Julien

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Blinded predictions of distribution coefficients in the SAMPL5 challenge von Bosisio, Stefano, Mey, Antonia S. J. S., Michel, Julien

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Shedding Light on the Dock–Lock Mechanism in Amyloid Fibril Growth Using Markov State Models von Schor, Marieke, Mey, Antonia S. J. S, Noé, Frank, MacPhee, Cait E

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Phase Locking the Spin Precession in a Storage Ring von Hempelmann, N, Hejny, V, Pretz, J, Stephenson, E, Augustyniak, W, Bagdasarian, Z, Bai, M, Barion, L, Berz, M, Chekmenev, S, Ciullo, G, Dymov, S, Etzkorn, F-J, Eversmann, D, Gaisser, M, Gebel, R, Grigoryev, K, Grzonka, D, Guidoboni, G, Hanraths, T, Heberling, D, Hetzel, J, Hinder, F, Kacharava, A, Kamerdzhiev, V, Keshelashvili, I, Koop, I, Kulikov, A, Lehrach, A, Lenisa, P, Lomidze, N, Lorentz, B, Maanen, P, Macharashvili, G, Magiera, A, Mchedlishvili, D, Mey, S, Müller, F, Nass, A, Nikolaev, N N, Pesce, A, Prasuhn, D, Rathmann, F, Rosenthal, M, Saleev, A, Schmidt, V, Semertzidis, Y, Shmakova, V, Silenko, A, Slim, J, Soltner, H, Stahl, A, Stassen, R, Stockhorst, H, Ströher, H, Tabidze, M, Tagliente, G, Talman, R, Thörngren Engblom, P, Trinkel, F, Uzikov, Yu, Valdau, Yu, Valetov, E, Vassiliev, A, Weidemann, C, Wrońska, A, Wüstner, P, Zuprański, P, Żurek, M

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