Published August 17, 2022 | Version v1
Dataset Open

Dataset for In silico study of novel inhibitors to Pseudomonas aeruginosa Lipase enzyme

Authors/Creators

  • 1. Shahid Beheshti University; University of Gothenburg
  • 2. Shahid Beheshti University
  • 3. University of Gothenburg

Description

Tarballs of docked structures, MD trajectories and BPMD simulations of novel inhibitors targeting the P. aeruginosa Lipase enzyme. The LIPASE.rar file contains all data for docked structures, BPMD simulations and replica number 3 of the MD simulations. MD simulation data from replicas 1 and 2 are available in the other two rar files. 

Files

Files (4.3 GB)

Name Size
md5:2992f91a3aa729635596d0dfd22130b1
3.1 GB Download
md5:95c0b1f81210f90fa3a568576729214e
637.8 MB Download
md5:faef0952e60a25006880c1591fbce573
632.9 MB Download