A COARSE-GRAINED COMPUTATIONAL WORKFLOW FOR THE ELUCIDATION OF BIOMOLECULAR STRUCTURE AND DYNAMICS BY ION MOBILITY SPECTROMETRY-MASS SPECTROMETRY

摘要

The interpretation of ion mobility spectrometry-mass spectrometry (IMS-MS) data from large biomolecules relies on molecular dynamics (MD) simulations to model their putative structures. With the goal of enabling millisecond simulations approaching typical IMS-MS timescales, we explored possible coarse-grained (CG) schemes to replace overly expensive all-atom frameworks, while still meeting the level of detail necessary for proper structural elucidation.