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Chung F. Wong. (2023) 15 Years of molecular simulation of drug-binding kinetics. Expert Opinion on Drug Discovery 18:12, pages 1333-1348.
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Samith Rathnayake, Brajesh Narayan, Ron Elber & Chung F. Wong. (2022) Milestoning simulation of ligand dissociation from the glycogen synthase kinase 3β. Proteins: Structure, Function, and Bioinformatics 91:2, pages 209-217.
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Carlos D. Flores-León, Luis Fernando Colorado-Pablo, Miguel Á. Santos-Contreras & Rodrigo Aguayo-Ortiz. (2023) Determination of nucleoside DOT1L inhibitors’ residence times by τRAMD simulations. Frontiers in Drug Discovery 2.
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Bharath Srinivasan, Juan Daniel Flórez Weidinger, Xiang Zhai, Guillaume Lemercier, Timothy Ikeda, Mark Brewer, Bairu Zhang, Stephan Heyse, Jonathan Wingfield & Stephan Steigele. (2022) High-throughput mechanistic screening of non-equilibrium inhibitors by a fully automated data analysis pipeline in early drug-discovery. SLAS Discovery 27:8, pages 460-470.
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Manuel F Juette, Jordan D Carelli, Emily J Rundlet, Alan Brown, Sichen Shao, Angelica Ferguson, Michael R Wasserman, Mikael Holm, Jack Taunton & Scott C Blanchard. (2022) Didemnin B and ternatin-4 differentially inhibit conformational changes in eEF1A required for aminoacyl-tRNA accommodation into mammalian ribosomes. eLife 11.
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Sabina Quader & Joachim F. R. Van Guyse. (2022) Bioresponsive Polymers for Nanomedicine—Expectations and Reality!. Polymers 14:17, pages 3659.
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Katya Ahmad, Andrea Rizzi, Riccardo Capelli, Davide Mandelli, Wenping Lyu & Paolo Carloni. (2022) Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective. Frontiers in Molecular Biosciences 9.
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Maria Russi, Gabriele Cavalieri, Domenico Marson, Erik Laurini & Sabrina Pricl. (2022) Binding of the B-Raf Inhibitors Dabrafenib and Vemurafenib to Human Serum Albumin: A Biophysical and Molecular Simulation Study. Molecular Pharmaceutics 19:5, pages 1619-1634.
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Robert A. Copeland. (2021) Chance Favors the Perplexed Mind: The Critical Role of Mechanistic Biochemistry in Drug Discovery. Biochemistry 60:29, pages 2275-2284.
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Magdalena Ługowska & Marcin Pacholczyk. (2022) PDBrt: A free database of complexes with measured drug-target residence time. F1000Research 10, pages 1236.
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