Dataset Open Access

Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-based GSK-3β inhibitors.

Andreev, Stanislav; Pantsar, Tatu; Koch, Pierre

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 (17.3 GB)
Name Size
MD_derived_watermap_15_1_wm.zip
md5:26a2ec544329d00adffcae548d88b92e
49.8 MB Download
MD_derived_watermap_15_2_wm.zip
md5:4a735fb09b2b1d4985e7d9622570edeb
51.7 MB Download
MD_derived_watermap_15_3_wm.zip
md5:dc50161aba45e769b92670e6daeaabed
51.0 MB Download
MD_derived_watermap_15_4_wm.zip
md5:d27fb6d19bac7a4f15b790e06d5797e0
51.3 MB Download
MD_derived_watermap_15_5_wm.zip
md5:fec51923435c2096f5cc26bb2127d13a
51.6 MB Download
S-15.zip
md5:87aef3e7484fcd7368cf20abb1bdb1d3
8.5 GB Download
S-5c.zip
md5:e1dd9cc47117611760fed44cc9011907
8.5 GB Download
watermap_15_wm.zip
md5:81e425419ad8addcd6244513932087b6
46.6 MB Download
watermap_5c_wm.zip
md5:46e06005093fd7ef56760e6ef3625ff9
45.0 MB Download
watermap_5m_wm.zip
md5:1a251e4909566f28380e859ed1a908bf
46.4 MB Download
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