IMPACT is a computational tool for calculating collision cross-sections from structural models. It is designed for the high-throughput processing of large molecular structures and models (>10,000 atoms) without significant decrease in accuracy. It can accept input coordinate files for single structures (e.g. from X-ray crystallography), ensembles (e.g. from NMR), electron density maps (e.g. from electron microscopy), and coarse-grained models (e.g. from SAXS). IMPACT is 2 to 6 orders of magnitude faster than other algorithms, which have typically been designed for much smaller molecules, and can be invoked directly as a command-line tool in UNIX/Linux or Mac OSX, or used as a library linked with other software for molecular dynamics and integrated structural biology applications.
Download at: http://impact.chem.ox.ac.uk/
Paper Link: Collision Cross Sections for Structural Proteomics