Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-based GSK-3β inhibitors.
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Raw concatenated trajectories of the molecular dynamics simulations and WaterMap-output files related to publication: Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors <em><strong>J Med Chem (2021): </strong></em>https://doi.org/10.1021/acs.jmedchem.0c02146 Compounds <strong><em>(S)</em>-5c</strong> and <strong><em>(S)</em>-15</strong> trajectories are provided in a single concatenated Desmond trajectory file (Both: 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs + 1 µs = 10 µs in total) <strong><em>(S)</em>-5c</strong> = Files named: M_CL_all-out.cms; M_CL_all_trj/ <strong><em>(S)</em>-15</strong> = Files named: M_CC_all-out.cms; M_CC_all_trj/ WaterMap-output files (.zip) <strong><em>(S)</em>-5c</strong> = watermap_5c_wm.zip <strong><em>(S)</em>-5m</strong> = watermap_5c_wm.zip <strong><em>(S)</em>-15</strong> = watermap_15_wm.zip;<em> </em>MD-derived (#1-5): MD_derived_watermap_15_?_wm.zip
