Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

ABSTRACT: The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scen

SUBMITTER: Schenk ER 

PROVIDER: S-EPMC4909055 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature