Published November 21, 2022
| Version 1.0.2
Dataset
Open
Dataset III 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 TIP4P 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.7341954
Files
AZD4625_TIP4P_replica1.zip
Files
(32.6 GB)
| Name | Size | |
|---|---|---|
|
md5:6da3f336c44840797b4a36e84e19305f
|
566.0 MB | Preview Download |
|
md5:f2397be243eac4bd9946b9aa184dbdab
|
566.0 MB | Preview Download |
|
md5:2c09a24a12398da6d68412751ab355e6
|
566.0 MB | Preview Download |
|
md5:72359cd82faf852f096ad11811fe81e5
|
566.0 MB | Preview Download |
|
md5:26dfb8210f3b094f5b897845cc05bc65
|
566.0 MB | Preview Download |
|
md5:e51494589c4eccf78cc74094d5d5f6a9
|
566.0 MB | Preview Download |
|
md5:8f814e199ff5ee78cc6eb450b96d0783
|
566.0 MB | Preview Download |
|
md5:3cde026f111c5cfee87c6b37c3282363
|
566.0 MB | Preview Download |
|
md5:2f63186b853f212e30157d17c26a1221
|
566.0 MB | Preview Download |
|
md5:81baf6f903f3cfe9c1779ab3768c65a7
|
566.0 MB | Preview Download |
|
md5:d70182496c8b5de0dcd744f195ed03ca
|
527.9 MB | Preview Download |
|
md5:5b739aaaf1feb5a1ba79fa6259fa6f9e
|
527.9 MB | Preview Download |
|
md5:1f0a8d519a2aea3ef006c5b35ab1a96b
|
527.8 MB | Preview Download |
|
md5:375d29cbd049d004074baa4ce6b69b6f
|
527.9 MB | Preview Download |
|
md5:86e0b5de28bc52a5453cca14615d7666
|
527.9 MB | Preview Download |
|
md5:0f2205c1a2119c6d533ee99f5a0068b2
|
527.9 MB | Preview Download |
|
md5:9914c41ced57dd32333ad76b0e965ab0
|
527.9 MB | Preview Download |
|
md5:4bfb06102a1377a68abecfef1e819948
|
527.9 MB | Preview Download |
|
md5:218a160721ddda853e68402d7a514823
|
527.9 MB | Preview Download |
|
md5:13e2cf96ddccb82625fdbf26aa0945d4
|
527.9 MB | Preview Download |
|
md5:9754c32120a6674b68572e9d549633ba
|
547.6 MB | Preview Download |
|
md5:d4163f867f4fdec1828cc01413a26179
|
547.6 MB | Preview Download |
|
md5:c161be51776316fe044f814160eacf4b
|
547.6 MB | Preview Download |
|
md5:759fc7e06cf5db879e128e3f0788685d
|
547.6 MB | Preview Download |
|
md5:af65243ba3e60556af9259258756bef4
|
547.6 MB | Preview Download |
|
md5:b1f50d3a8813611f049a3fe7ccb666cc
|
547.6 MB | Preview Download |
|
md5:369061d111d863b62733f33d469b281c
|
547.6 MB | Preview Download |
|
md5:37ab0ed6055823d3a1ec2f57c836fb53
|
547.6 MB | Preview Download |
|
md5:7d96add69b122ec7d716657c531718f1
|
547.6 MB | Preview Download |
|
md5:f0fa1aedfc3a4825e3d32f1578319552
|
547.6 MB | Preview Download |
|
md5:97ae53325c1d10c08d97893fa9ca874b
|
539.6 MB | Preview Download |
|
md5:4de0ec3a471882d4b7361ff83e78a737
|
539.6 MB | Preview Download |
|
md5:d9fd7c2ed41340700a40f04dd2453fd4
|
539.6 MB | Preview Download |
|
md5:6ae9e4b0c88f6a71c59a810382bce398
|
539.6 MB | Preview Download |
|
md5:87d3e82cf41ed68ac4b5b81a31432b54
|
539.6 MB | Preview Download |
|
md5:ee94245644e78e4a3d7b116bb4b864b4
|
539.6 MB | Preview Download |
|
md5:83d99a8c6888ae21d497333023d7d1e8
|
539.6 MB | Preview Download |
|
md5:538d382901d036aefd25ab8d3b0a017f
|
539.6 MB | Preview Download |
|
md5:053977f3d7a58e7d4f22480a22337335
|
539.6 MB | Preview Download |
|
md5:3435a80a28046fc8d051eac2af9d537d
|
539.6 MB | Preview Download |
|
md5:cd2338d524c44be9ed8e0b3911ae52a3
|
518.8 MB | Preview Download |
|
md5:5e833e6e86b83edd3cfb0a8a3c142b05
|
518.8 MB | Preview Download |
|
md5:68d9032e7b0fdcfe30bf21ce8c529c07
|
518.9 MB | Preview Download |
|
md5:ed443553a0ad4e856b0e560caa386abc
|
518.8 MB | Preview Download |
|
md5:377bf5293d7acfefe1f626e8ff4523aa
|
518.9 MB | Preview Download |
|
md5:5a3b5d8a80856d883c6c8eed75d9a012
|
518.9 MB | Preview Download |
|
md5:98ecd586c58d567826d2c4aa7385846b
|
518.9 MB | Preview Download |
|
md5:30c2420b96eedf998285f4678191bca4
|
518.9 MB | Preview Download |
|
md5:a66fa87d7c745eab3a7ae996e6d869cd
|
518.8 MB | Preview Download |
|
md5:63d1a2e148d022124483e4a04c32bdc6
|
518.9 MB | Preview Download |
|
md5:f16032f35ffe53073cafdd0ba47c2ef5
|
559.7 MB | Preview Download |
|
md5:248c168916312e1aea2556a86d89c275
|
559.7 MB | Preview Download |
|
md5:323252c6b85d34b858b041bf668c7f56
|
559.7 MB | Preview Download |
|
md5:f4c47c89a0c01f5f80000f7ec0a9aa7c
|
559.7 MB | Preview Download |
|
md5:2a08768e5ccfdb6c4d25f05e53ec1f15
|
559.7 MB | Preview Download |
|
md5:3a00d756d895eec7ca31039a9ad5a356
|
559.7 MB | Preview Download |
|
md5:82eaa0bca7e1257c66f45e3f81630e7f
|
559.7 MB | Preview Download |
|
md5:c1afa20c7f54fb930a5ecf3d261a1a7b
|
559.7 MB | Preview Download |
|
md5:cf09ad6e25da59753ff3c118dc90318d
|
559.7 MB | Preview Download |
|
md5:644010eed1bf3a095f17e52fa0fd4f94
|
559.7 MB | Preview Download |