Published August 29, 2022 | Version v1
Dataset Open

Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels - trajectories employed in Markov State Models and water analyses

Authors/Creators

  • 1. UFMG, BR
  • 2. Tübingen University, DE
  • 3. USP, BR

Description

The following trajectories were employed in the generation of MSM models and water analyses:

SaFabI_60us_align.zip

EcFabI_60us_align.zip

waters_SaFabI.tar.gz

waters_EcFabI.tar.gz

Files

EcFabI_60us_align.zip

Files (10.5 GB)

Name Size
md5:6011d729a298c580741b83134032bc32
456.6 MB Preview Download
md5:4bb04688c13e9f85c9cb6b906d2eee2f
461.8 MB Preview Download
md5:a2fe31eb001d1a2a5afb772083099144
4.8 GB Download
md5:982b594dbc6c318d787ed4033be8cb49
4.8 GB Download

Additional details

Related works

Is supplement to
Journal article: 10.1021/acs.jcim.2c01178 (DOI)