TY - JOUR
AU - Fernandez-Lima, Francisco
AB - 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.
TI - Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space
JF - International Journal for Ion Mobility Spectrometry
DO - 10.1007/s12127-015-0165-0
DA - 2015-03-07
UR - https://www.deepdyve.com/lp/springer-journals/theoretical-predictor-for-candidate-structure-assignment-from-ims-data-20KWoVdaS7
SP - 23
EP - 29
VL - 18
IS - 2
DP - DeepDyve
ER -