CaverDock: Analysis of Ligand Transport through Protein Tunnels
Ondřej Vávra from ICRC
Understanding protein-ligand interactions is crucial for drug design and enzyme engineering. The interaction of protein and small ligand molecule often takes place in protein’s binding or active site. Such functional sites may be buried inside the protein core, and thus transport of a ligand needs to be studied. We present CaverDock tool, implementing a novel method for analysis of transport processes. The method is based on modified molecular docking algorithm of AutoDock Vina. The output is ligand’s trajectory and energy profile of the transport process.
Meet us online every friday morning to explore the portfolio of ELIXIR CZ tools and services at https://global.gotomeeting.com/join/508817845 .
Registration is not needed
25. 6. at 9:30 – PrankWeb.
Give us your feedback.
Please note that online session will be recorded and may be used on ELIXIR CZ website, social media, in ELIXIR CZ e-publications and any other ELIXIR CZ online materials.