Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent 9H-pyrimido[4,5-b]indole-based GSK-3β inhibitors.
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Raw concatenated trajectories of the molecular dynamics simulations related to publication: Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent 9H-pyrimido[4,5-b]indole-based GSK-3β inhibitors. 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/
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Zenodo创建时间：
2020-12-11
