FoldSynth: Interactive 2D/3D Visualisation Platform for Molecular Strands

Abstract

FoldSynth is an interactive platform designed to help understand the characteristics and commonly used visual abstractions of molecular strands with an emphasis on proteins and DNA. It uses a simple model of molecular forces to give real time interactive animations of the folding and docking processes. The shape of a molecular strand is shown as a 3D visualisation floating above a 2D triangular matrix representing distance constraints, contact maps or other features of residue pairs. As well as more conventional raster plots, contact maps can be shown with vectors representing the grouping of contacts as secondary structures. The 2D visualisation is also interactive and can be used to manipulate a molecule, define constraints, control and view the folding dynamically, or even design new molecules. While the 3D visualisation is more realistic showing a molecule representation approximating the physical behavior and spatial properties, the 2D visualisation offers greater visibility, in that all molecular positions (and pairings) are always in view; the 3D mode may suffer occlusions and create complex views which are typically hard to understand to humans.