Abstract
In Chap. 9, we showed an example of hydration-coupled conformational changes. However, the energy landscape of protein motions including hydration changes remains unexplored. As a future approach to understanding how motions of hydrated proteins occur in solution, here we examine methods of structural analysis that can be used to collect a large number of protein conformations, including their hydration structures, that are necessary for describing the free-energy landscape. Particularly, a set of equations for cryogenic electron microscopy images and molecular dynamics snapshots are derived and applied to illustrate the energy landscape of protein domain motion. Using artificial intelligence-based prediction of hydration structures, conformational transition in the energy landscape, will be illustrated.
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