Recent progress in molecular simulation methods for drug binding kinetics von Nunes-Alves, Ariane, Kokh, Daria B, Wade, Rebecca C

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A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajec... von Kokh, Daria B., Doser, Bernd, Richter, Stefan, Ormersbach, Fabian, Cheng, Xingyi, Wade, Rebecca C.

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New approaches for computing ligand–receptor binding kinetics von Bruce, Neil J, Ganotra, Gaurav K, Kokh, Daria B, Sadiq, S Kashif, Wade, Rebecca C

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Kinetics for Drug Discovery: an industry-driven effort to target drug residence time von Schuetz, Doris A., de Witte, Wilhelmus Egbertus Arnout, Wong, Yin Cheong, Knasmueller, Bernhard, Richter, Lars, Kokh, Daria B., Sadiq, S. Kashif, Bosma, Reggie, Nederpelt, Indira, Heitman, Laura H., Segala, Elena, Amaral, Marta, Guo, Dong, Andres, Dorothee, Georgi, Victoria, Stoddart, Leigh A., Hill, Steve, Cooke, Robert M., De Graaf, Chris, Leurs, Rob, Frech, Matthias, Wade, Rebecca C., de Lange, Elizabeth Cunera Maria, IJzerman, Adriaan P., Müller-Fahrnow, Anke, Ecker, Gerhard F.

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Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics von Bianciotto, Marc, Gkeka, Paraskevi, Kokh, Daria B, Wade, Rebecca C, Minoux, Hervé

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When the Label Matters: Adsorption of Labeled and Unlabeled Proteins on Charged Surfaces von Romanowska, Julia, Kokh, Daria B, Wade, Rebecca C

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Molecular Dynamics Simulations of the Human Ecto-5′-Nucleotidase (h-ecto-5′-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics von Viviani, Lucas G., Kokh, Daria B., Wade, Rebecca C., T.-do Amaral, Antonia

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Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations von Nunes-Alves, Ariane, Kokh, Daria B., Wade, Rebecca C.

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Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times von Kokh, Daria B, Kaufmann, Tom, Kister, Bastian, Wade, Rebecca C

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Protein Binding Pocket Dynamics von Stank, Antonia, Kokh, Daria B, Fuller, Jonathan C, Wade, Rebecca C

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Modeling and simulation of protein–surface interactions: achievements and challenges von Ozboyaci, Musa, Kokh, Daria B., Corni, Stefano, Wade, Rebecca C.

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Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD von D’Arrigo, Giulia, Kokh, Daria B., Nunes-Alves, Ariane, Wade, Rebecca C.

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G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations von Kokh, Daria B, Wade, Rebecca C

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Estimation of Drug-Target Residence Times by τ‑Random Acceleration Molecular Dynamics Simulations von Kokh, Daria B, Amaral, Marta, Bomke, Joerg, Grädler, Ulrich, Musil, Djordje, Buchstaller, Hans-Peter, Dreyer, Matthias K, Frech, Matthias, Lowinski, Maryse, Vallee, Francois, Bianciotto, Marc, Rak, Alexey, Wade, Rebecca C

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Oncologic Outcomes for Different Axillary Staging Techniques in Patients with Nodal-Positive Breast Cancer Undergoing Neoadjuvant Systematic Treatment: A Cancer Registry Study von Pfob, André, Kokh, Daria B., Surovtsova, Irina, Riedel, Fabian, Morakis, Philipp, Heil, Joerg

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A Quantitative, Real-Time Assessment of Binding of Peptides and Proteins to Gold Surfaces von Cohavi, Ori, Reichmann, Dana, Abramovich, Renne, Tesler, Alexander B., Bellapadrona, Giuliano, Kokh, Daria B., Wade, Rebecca C., Vaskevich, Alexander, Rubinstein, Israel, Schreiber, Gideon

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Docking of Ubiquitin to Gold Nanoparticles von Brancolini, Giorgia, Kokh, Daria B, Calzolai, Luigi, Wade, Rebecca C, Corni, Stefano

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Receptor flexibility in small-molecule docking calculations von Kokh, Daria B., Wade, Rebecca C., Wenzel, Wolfgang

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Use of chemotherapy and loco-regional therapy in stage IA triple-negative breast cancer and their association with oncologic outcomes: A cancer registry study von Pfob, André, Surovtsova, Irina, Kokh, Daria B, Heil, Joerg, Banys-Paluchowski, Maggie, Morakis, Philipp

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Druggability Assessment in TRAPP Using Machine Learning Approaches von Yuan, Jui-Hung, Han, Sungho Bosco, Richter, Stefan, Wade, Rebecca C, Kokh, Daria B

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