MobyWat is a program for calculation of hydration structures and networks of molecular surfaces and interfaces. The program uses a series of frames from molecular dynamics simulations. MobyWat has been thoroughly tested on protein surfaces and target-ligand interfaces, and can be recommended for experimental or theoretical investigations dealing with hydration problems. Possible applications may include but are not restricted to the following projects.
Refinements and analyses of hydration structure assigned by crystallography.
Prediction of hydration structure at problematic (overlapping, non-defined) regions of the density map.
Prediction of hydration structure of solute molecules such as proteins or their complexes measured by nuclear magnetic resonance spectroscopy.
Building hydration structure around homology modeled proteins and other modeled molecules or surfaces.
Selection of structural water molecules for calculation of binding strength between molecular partners of complexes.
Selection of surface-bound water molecules stabilizing protein structure.
Selection of conserved water molecules.
Estimation of local density and mobility of the hydration structure.
Prediction, analysis, and categorization of hydration networks.