Published November 21, 2022
| Version 1.0.2
Dataset
Open
Dataset II related to the publication: In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders
Authors/Creators
- 1. School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland
Description
Desmond trajectories of simulations conducted with TIP3P water model related to the publication:
Leini R, Pantsar T: In Silico Evaluation of the Thr58-Associated Conserved Water with 2 KRAS Switch-II Pocket Binders. J. Chem. Inf. Model. [accepted] https://doi.org/10.1021/acs.jcim.2c01479
- Individual .zip files contain the Desmond trajectories and -out.cms -files.
Related datasets: 10.5281/zenodo.7656467 and 10.5281/zenodo.7342311
Files
AZD4625_TIP3P_replica1.zip
Files
(25.0 GB)
| Name | Size | |
|---|---|---|
|
md5:5ec3d8728fead1539e7ca6423279cd58
|
433.8 MB | Preview Download |
|
md5:625a72f6bc9d507aed8269920e01d13f
|
433.8 MB | Preview Download |
|
md5:5e86e303e17ee2af8b0c5b7d6ca6c193
|
433.8 MB | Preview Download |
|
md5:32cfeb0dcc436b7d19056ad7a7180888
|
433.8 MB | Preview Download |
|
md5:2af6e6e5cf0464b0164e9955fd758a9e
|
433.8 MB | Preview Download |
|
md5:184bdf703ee31bb878c83129180cbd16
|
433.8 MB | Preview Download |
|
md5:61c01b2344d91d667bd35288ac4fe678
|
433.8 MB | Preview Download |
|
md5:bf05c34e85597b2ad0ac3b632bbf5035
|
433.8 MB | Preview Download |
|
md5:241cddd9007093d0fcdd574ccdd46a32
|
433.8 MB | Preview Download |
|
md5:db839558abd5d22022bab2c18a07ee06
|
433.8 MB | Preview Download |
|
md5:e0de6f6a835c90cddb233acc8887a2a2
|
406.4 MB | Preview Download |
|
md5:e22cb3e3808dc3027773aeea0da509a8
|
406.4 MB | Preview Download |
|
md5:394366b0af38ad755abde47d4011b133
|
406.4 MB | Preview Download |
|
md5:63440c2c42fa355ec68cbb0c5739272b
|
406.4 MB | Preview Download |
|
md5:902d6836bc97a7aee334503e900543ec
|
406.4 MB | Preview Download |
|
md5:ffeb023b2918a29f23726ac3aed90713
|
406.4 MB | Preview Download |
|
md5:968970d40eba5f0219e57a427d1e22ca
|
406.4 MB | Preview Download |
|
md5:51858b21dee8542beb73e8c9a6022e36
|
406.4 MB | Preview Download |
|
md5:0b339a9139715344edd41dc6b715c3ea
|
406.4 MB | Preview Download |
|
md5:20816e26b693db3e04a6006da197d0a4
|
406.4 MB | Preview Download |
|
md5:ab7461fd59f7ca35eaa756195833f9d0
|
421.3 MB | Preview Download |
|
md5:b41bc8cb742b751f1fb1ebd49e067bf9
|
421.3 MB | Preview Download |
|
md5:af168cf7e0e3bd1c7486a3623417ac7a
|
421.3 MB | Preview Download |
|
md5:af77aed845d400bc7e5bc3e806a62753
|
421.3 MB | Preview Download |
|
md5:61408ee69ccf6c1b6176ef9f698c297a
|
421.3 MB | Preview Download |
|
md5:80cb3720f7fd73e9bc76a96110eea52d
|
421.3 MB | Preview Download |
|
md5:16641ed2a19bece43759bab7afe751db
|
421.3 MB | Preview Download |
|
md5:236c242ddeebfb5a22fc8cf390f7b555
|
415.0 MB | Preview Download |
|
md5:e0d35143c3de221028ed422b0fb15bc9
|
421.3 MB | Preview Download |
|
md5:12cc8e7be059d0776a38c13879982206
|
421.3 MB | Preview Download |
|
md5:8bed74314b40c744b4cc928c3eda1bd5
|
415.0 MB | Preview Download |
|
md5:6c370ef2355fbcec26af33040c245dbf
|
415.0 MB | Preview Download |
|
md5:6bcb9ce9d81aaae7ad97b8ba361998a5
|
415.0 MB | Preview Download |
|
md5:8bd56ed22c127137b7d3a585d047a709
|
415.0 MB | Preview Download |
|
md5:6e979c4238042920af045e4f25075749
|
398.5 MB | Preview Download |
|
md5:ac875f94a06ff247a0c963ca0fd8ba75
|
415.0 MB | Preview Download |
|
md5:e44b510bffeafecdcd4ce36423432a1b
|
415.0 MB | Preview Download |
|
md5:d99ca04eae818104074cf5923efcb1df
|
415.0 MB | Preview Download |
|
md5:c59e0c08bf2c48cdf401632f839ddaf8
|
415.0 MB | Preview Download |
|
md5:322e25a9697f35a1aacde379ef88bf9d
|
415.0 MB | Preview Download |
|
md5:4e8dff20c17add84c32932c29b39e1e5
|
398.5 MB | Preview Download |
|
md5:700136e64f4541c63d48ca3bdbbc5ea0
|
398.5 MB | Preview Download |
|
md5:2d1dab9ec9b6c9a050751d079ef45d2c
|
398.6 MB | Preview Download |
|
md5:7736aa25d8fed67929abc3d76615aa6d
|
398.5 MB | Preview Download |
|
md5:193025845003b40c848f7617bc4f9ea2
|
398.5 MB | Preview Download |
|
md5:3f5a8fd314ff28bdae7dddc94d2d8273
|
398.5 MB | Preview Download |
|
md5:b74b9a0ef5aa1423f5dfcd4559bbf5e6
|
398.6 MB | Preview Download |
|
md5:9d363d9ddbf95f14a18e8daf2da3bc14
|
398.6 MB | Preview Download |
|
md5:6470eeccf786efef856315f1623a9ea0
|
398.5 MB | Preview Download |
|
md5:2a1079892b15fdf05a5c3592d80daeb1
|
398.5 MB | Preview Download |
|
md5:6e1066d6437b750de4661b18ae23daa2
|
429.2 MB | Preview Download |
|
md5:480bd2760d3d951d2268cd87224408ce
|
429.2 MB | Preview Download |
|
md5:b54a03527f5fde7d7520b084a56b520b
|
429.2 MB | Preview Download |
|
md5:c12c03de9c672550ffe12bffcf0401bb
|
429.2 MB | Preview Download |
|
md5:bf17b9850da777a1d0414cc96b07a098
|
429.2 MB | Preview Download |
|
md5:2c718bef12f836089f7d3665c7e107ee
|
429.2 MB | Preview Download |
|
md5:555880bc95da2503c35b91f0f2f30c71
|
429.2 MB | Preview Download |
|
md5:14a8a2835f05e63254b9b957fa04f992
|
429.2 MB | Preview Download |
|
md5:39980d9ceae45c88e89dbe362abd6429
|
429.2 MB | Preview Download |
|
md5:9a45451fa36dc5f645d6ac55d0643776
|
429.2 MB | Preview Download |