A divide-and-conquer approach to compute collision cross sections in the projection approximation method

Abstract

The prevalent method to compute collision cross sections of large molecules is the projection approximation (PA) method that involves Monte Carlo (MC) integration of molecular projections on randomly chosen planes. Here we propose a new strategy to compute these projections based on a divide-and-conquer (DC) strategy. It is demonstrated that the DC method is faster and results in more accurate molecular projections than MC integration for large biomolecules using similar integration criteria. A new software tool (CCS) is presented for efficient computation of collision cross sections in the PA method.