Visual Analysis of Large?Scale Protein?Ligand Interaction Data

When studying protein-ligand interactions, many different factors can influence the behaviour of protein as well ligands. Molecular visualisation tools typically concentrate on movement single ligand molecules; however, viewing only one molecule merely provide a hint overall system. To tackle this issue, we do not focus local actions individual molecules but and their movement. Since simulations required to study these problems have millions time steps, our presented system decouples data preprocessing: preprocessing pipeline aggregates relative receptor protein. For analysis, present web-based application that combines multiple linked 2D 3D views display previously calculated The central view, novel enhanced sequence diagram shows values, is traditional surface This results in an interactive independent size underlying data, since memory footprint aggregated for constant very low, even if raw input consisted several terabytes.