MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies.

ABSTRACT: Ion mobility mass spectrometry (IM-MS) techniques have become highly valued as a tool for structural characterization of biomolecular systems since they yield accurate measurements of the rotationally averaged collision cross-section (CCS) against a buffer gas. Despite its enormous potential, IM-MS data interpretation is often challenging due to the conformational isomerism of metabolites, lipids, proteins, and other biomolecules in the gas phase. Therefore, reliable and fast CCS calculations are needed to help interpret IM-MS data. In this work, we present MassCCS, a parallelized open-source code for computing CCS of molecules ranging from small organic compounds to massive protein assemblies at the trajectory method level of description using atomic and molecular buffer gas particles. Th

SUBMITTER: Cajahuaringa S 

PROVIDER: S-EPMC10269586 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature