Informace o projektu

Methods of Identification and Visualization of Tunnels for Flexible Ligands in Dynamic Proteins (FLigComp)

Logo poskytovatele
Kód projektu
GA17-07690S
Období řešení
1/2017 - 12/2019
Investor / Programový rámec / typ projektu
Grantová agentura ČR
Fakulta / Pracoviště MU
Fakulta informatiky
Spolupracující organizace
Západočeská univerzita v Plzni
České vysoké učení technické v Praze

Proteins are biochemical macromolecules, performing crucial functions in all living organisms. Understanding their function is important for faster invention of new drugs and other chemical compounds. Protein functions are highly influenced by their reactivity with other molecules (ligands). Performing a spatial analysis of ligands behavior in proteins under molecular dynamics is one of the most important current tasks in bioinformatics. Current approaches are mostly based on geometry, using a set of spheres and 3D geometrical subdivision. They work well for static models and simple molecules but for dynamic and complex molecular structures are not strong enough. Promising alternative solutions, utilizing sampling-based motion planning approaches, have appeared but sample the configuration space blindly, i.e. using uniform samples. The proposed project aims to develop computational and visualization methods based on a motion planning approach and a more sophisticated sampling. The methods will work for general ligands moving in dynamic proteins.

Publikace

Počet publikací: 5