Dataset (VII) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
Creators
- 1. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, University of Eastern Finland, Kuopio, Finland
- 2. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany
Description
MD simulation data of compound 1 in MSM 2-S3 conformations of the related to the publication Pantsar et al.: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.
Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).
All datasets related to this publication:
https://doi.org/10.5281/zenodo.4568113(compound 1; dataset: I)
https://doi.org/10.5281/zenodo.4572444 (compound 1; dataset: II)
https://doi.org/10.5281/zenodo.4561797(compound 2; dataset: III)
https://doi.org/10.5281/zenodo.4563896 (compound 2; dataset: IV)
https://doi.org/10.5281/zenodo.5563359 (SB203580; dataset: V)
https://doi.org/10.5281/zenodo.5563655 (SB203580; dataset: VI)
https://doi.org/10.5281/zenodo.5564118 (compound 1 simulated in compound 2 metastable state 2-S3; dataset: VII)
https://doi.org/10.5281/zenodo.5564208 (compound 1 simulated in compound 2 metastable state 2-S3; dataset: VIII)
https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: IX)
https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: X)
https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: XI)
The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
Files
Cmpd1_in_2-2S3_1a.zip
Files
(46.1 GB)
Name | Size | Download all |
---|---|---|
md5:5db3a165bfb2b91b7df6aabdfac67461
|
2.3 GB | Preview Download |
md5:ca30c95286e7906aa4b16f36bb3c6fb0
|
2.3 GB | Preview Download |
md5:2869ee381d36fd3ffe7f79ad5a051a6f
|
2.3 GB | Preview Download |
md5:29de7f13541438864759f377433e37de
|
2.3 GB | Preview Download |
md5:2559ad6c2722cf618f0f87ddb5a0c9c3
|
2.3 GB | Preview Download |
md5:859de4136b4dcc8af58c55fb4664792e
|
2.3 GB | Preview Download |
md5:c528c960e23f48720ea3ff11807c2760
|
2.3 GB | Preview Download |
md5:e48f41ad1ee423f6d9ae17be9527f731
|
2.3 GB | Preview Download |
md5:5ebc00dfa81ded6eb6e0612a7bd163e7
|
2.3 GB | Preview Download |
md5:5260f7225b51091d724af0a63203f606
|
2.3 GB | Preview Download |
md5:b2602c61265bc3d375bb1619c2f2c39a
|
2.3 GB | Preview Download |
md5:e67f4fa86f054beeae6cdc604cd6cfe7
|
2.3 GB | Preview Download |
md5:897ee3b3cb4fcf749447618cb07be324
|
2.3 GB | Preview Download |
md5:063c80676e9301cab0d633300c042208
|
2.3 GB | Preview Download |
md5:2ae9baf7408c22574344ac61d25d4a1d
|
2.3 GB | Preview Download |
md5:af470f007b8e8dbb6e776fb64e7f0a38
|
2.3 GB | Preview Download |
md5:da28cd8f4239bd2276048fa9cf74537a
|
2.3 GB | Preview Download |
md5:60409c50b7d806ba43ff1e4d34cccee7
|
2.3 GB | Preview Download |
md5:c2434f0944d6f62d2ee7ecdb4ab176e6
|
2.3 GB | Preview Download |
md5:933be3e5a32f44d6b7567b5637bf88be
|
2.3 GB | Preview Download |