10.5281/zenodo.4646862
https://zenodo.org/records/4646862
oai:zenodo.org:4646862
Andreev, Stanislav
Stanislav
Andreev
Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
Pantsar, Tatu
Tatu
Pantsar
0000-0002-0369-2909
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
Koch, Pierre
Pierre
Koch
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
Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-based GSK-3β inhibitors.
Zenodo
2020
2020-12-10
10.5281/zenodo.4314271
1.0.1
Creative Commons Attribution 4.0 International
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