CCES Unicamp

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

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. The performance of the code is comparable to other available software for small molecules and proteins but is significantly faster for larger macromolecular assemblies. We performed extensive tests regarding accuracy, performance, and scalability with system size and number of CPU cores. MassCCS has proven highly accurate and efficient, with execution times under a few minutes, even for large (84.87 MDa) virus capsid assemblies with very modest computational resources. MassCCS is freely available at https://github.com/cces-cepid/massccs.
 
 
 
 
 
https://doi.org/10.1021/acs.jcim.3c00405
 
 
 
 

 

Related posts

High natural frequency gap topology optimization of bi-material elastic structures and band gap analysis.

cces cces

Vitor Zucatti master thesis obtained an honorable mention from the ABECM

cces cces

Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates

cces cces