Determining molecular and molecular assembly structures from a momentum transfer cross section distribution

摘要

Provided are systems and methods for de novo determinations of molecular structures or assemblies, including biologically relevant protein structures or assemblies, from IMS-MS data alone. The systems and methods perform a comprehensive conformational analysis of a molecule or molecular assembly, predict IMS-MS spectra for the molecule or molecular assembly, and report structures that best explain experimental spectra for the molecule or molecular assembly.