The new version of AQUA-DUCT provides several new tools for macromolecules analysis and modules which facilitates the work flow:
GUI
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/GUI_easy-253x300.png)
Easy nmode of GUI.
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/GUI_Normal-253x300.png)
Normal mode of GUI.
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/GUI_Expert-253x300.png)
Expert mode of GUI.
Kraken module for data analysis
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/SF16koleczko1.png)
Graphical representation of the cluster size (based on the number of inlets).
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/SF16koleczko2.png)
Graphical representation of the flow of solvents between particular clusters.
New tunnels entry representation
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/F1A-1024x512.png)
Kernel Density Estimation method can be used to visualize the most preferable location of the molecules entrance/exits.
Automatic hot-spots detection
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/F6-1024x1024.png)
An example of identified hot-spots by AQUA-DUCT in epoxide hydrolase. Hot-spots are presented as balls and were identified in: active site (red), cavity I (blue), cavity II (cyan), entry to tunnel TC/M (green), entry to tunnel TM2 (orange) and in funnel interior (black).
Energy barrier approximation
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/SF16energy_profile_2d.png)
An example of energy profile calculated along pathway linking two different entrances to active site cavity in epoxide hydrolase.
Entry Time Distribution
![](https://www.aquaduct.pl/wp-content/uploads/2019/07/entry_time.png)
Molecule Entry Time Distribution plot.