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.