Structuprint

Structuprint generates two-dimensional maps of protein surfaces to enable analysis of physicochemical properties and molecular descriptors.

Key Features:

• Automated rendering: Automates map generation from a directory containing a Protein Data Bank (PDB) file and a specified amino acid property.
• Descriptor database: Provides a default set of 328 descriptors that can be expanded or replaced by user-defined descriptors.
• Algorithmic mapping: Creates a mould of the protein surface, converts the mould into a sphere, and projects it onto two dimensions using the Miller cylindrical projection.
• Performance optimization: Optimized for multicore computers and capable of rendering animations from entire molecular dynamics simulations.

Scientific Applications:

• Structural analysis: Produces two-dimensional surface maps for analysis of protein surface characteristics and interactions.
• Molecular dynamics visualization: Renders animations from molecular dynamics simulations to visualize temporal changes in protein surfaces.
• Custom descriptor analyses: Enables tailored analyses of physicochemical properties by extending or substituting descriptors.

Methodology:

Applies a molecular cartography algorithm that generates a protein surface mould, converts the mould into a sphere, and maps the sphere onto two dimensions via the Miller cylindrical projection.