Prediction of Complex Molecule Structures with HDX Mass Spectrometry-guided Molecular Dynamics Simulations Part II – Generalization and Parametrization

Hydrogen/deuterium exchange mass spectrometry (HDX-MS) is a powerful emerging experimental technique which provides important information about the solvent exposed area of complex molecular systems that is not readily available through existing technologies. HDX-MS can be applied to the specific cases of small molecules binding to protein systems, which is very important for the understanding, and new design, of therapeutic compounds, including chemotherapeutic cancer drugs.