The Prediction mode of MobyWat converts mobility information of water molecules into prediction of a hydration structure. Mobility information can be recorded from molecular dynamics calculations for all atoms of a system during a time period. Thus, the movements (trajectories) of all water molecules can be used in MobyWat. Various prediction schemes are implemented in MobyWat using clustering by identity information of individual water molecules or their spatial positions during along the molecular dynamics trajectory. The predictions have been validated and tested for reproduction of experimentally determined water positions of protein surfaces (I, Jeszenői et al. 2015) and target-ligand interfaces (II, Jeszenői et al. 2016a).
A detailed User's Manual and test packages for Prediction mode can be found on the Download page