Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-based GSK-3β inhibitors.
Authors/Creators
- 1. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
- 2. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland
- 3. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany
Description
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
J Med Chem (2021): https://doi.org/10.1021/acs.jmedchem.0c02146
Compounds (S)-5c and (S)-15 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)
(S)-5c = Files named: M_CL_all-out.cms; M_CL_all_trj/
(S)-15 = Files named: M_CC_all-out.cms; M_CC_all_trj/
WaterMap-output files (.zip)
(S)-5c = watermap_5c_wm.zip
(S)-5m = watermap_5c_wm.zip
(S)-15 = watermap_15_wm.zip; MD-derived (#1-5): MD_derived_watermap_15_?_wm.zip
Files
MD_derived_watermap_15_1_wm.zip
Files
(17.3 GB)
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