New version of AQUA-DUCT is available (Release 1.0.0)

The new version of AQUA-DUCT is combining information from small  ligands tracking and from small ligands local distribution.

  • New modes of AQUA-DUCT MD data processing: normal, sandwich, time-window and consolidator mode.
  • Pond module for hot-spots identification facilitating protein engineering and drug design,
  • Energy barrier approximation.
  • Graphical User Interface.
  • Kraken module for fast data analysis.
  • Bug fixes and code cleanup.

For more specific information on new functionalities see changelog.