Emily R Schenk, Frederic Nau, Francisco Fernandez-Lima
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引用次数: 18
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 scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.
期刊介绍:
The journal is devoted to all aspects of the mobility, reaction chemistry, and behavior of ions in a supporting gaseous atmosphere and in an electrical field. Articles span a broad range of research and arenas, e.g. laboratory studies of biomolecules at comparatively low pressure, instrumentation for field and process monitoring, and measurements of samples with relevance to industry, the environment, medicine, and security. The published papers cover theoretical and experimental findings from fundamental and applied studies including topics on chemistry, physics, geology, life sciences, and engineering associated with the measurement of ion mobility. In addition, papers and technical notes on novel instrument design, related new applications, and their validation are welcome.