IMS Computational Modeling
It has been observed that isomeric and isobaric peptides, proteins, carbohydrates, and drugs non-covalently coordinate with different moieties to produce same mass adducts. The identity of the isomer and the adducting ion have an overall impact on the energetics of the adduct and thus on the attained conformations. Conformations attained and the coordination sites can be determined by comparing experimentally determined collision cross sections of the adducts with that obtained from molecular dynamics simulations.
The experimental data obtained from IMS experiments combined with the theoretical calculation can provide knowledge to design efficient methods for the separation and identification of isomers and isobars and in-depth understanding of different biological systems.
5.78Å 6.70Å (IMS data 6.74 Å) 5.98 Å