CoSIMS

CoSIMS is a multithreaded software platform for simulating ion mobility spectrometry. It mainly focuses on calculating collision cross sections (CCS) for various molecules, including carbon fullerenes, proteins, and DNA strands. This software stands out by employing advanced molecular mechanics algorithms to significantly reduce the computational resources needed for simulating thousands of buffer gas-ion collisions. Key innovations include neglecting London dispersion interactions at long distances and removing trajectories that do not significantly contribute to the total CCS through an ellipsoidal projection approximation.

By comparing its performance and results against those generated by the reference software MOBCAL, CoSIMS demonstrates its ability to deliver faster and more efficient CCS calculations, especially for highly elongated molecules like nucleic acids. For other molecule types, CoSIMS achieves CCS calculations that are very close to those calculated by MOBCAL's trajectory method, often within a few percent, showcasing its accuracy and reliability.

A significant advantage of CoSIMS is its computational efficiency. The software can produce CCS calculations nearly identical to MOBCAL but require almost two orders of magnitude less CPU time. Thanks to the various numerical methods and optimizations implemented into CoSIMS, this efficiency is maintained even when running on a single CPU core.