We present a novel web server, named gridSolvate, dedicated to the prediction of
biomolecular hydration properties. Given a solute in atomic representation, such as a protein …

Buried water molecules are ubiquitous in protein structures and are found at the interface of
most protein–ligand complexes. Determining their distribution and thermodynamic effect is a …

Molecular dynamics (MD) simulations allow for accurate prediction of the thermodynamic
profile of binding-site water molecules critical for protein–ligand association. Whereas this …

Water molecules represent an integral part of proteins and a key determinant of protein
structure, dynamics and function. WatAA is a newly developed, web-based atlas of amino …

A method that identifies the hydration shell structure of proteins and estimates the relative
free energies of water molecules within that hydration shell is described. The method, which …

Water contributes significantly to the binding of small molecules to proteins in biochemical
systems. Molecular dynamics (MD) simulation based programs such as WaterMap and …

Water molecules that mediate protein–ligand interactions or are released from the binding
site on ligand binding can contribute both enthalpically and entropically to the free energy of …

Water plays an essential role in determining the structure and function of all biological
systems. Recent methodological advances allow for an accurate and efficient estimation of …

Over the last decade, a number of computational methods have been developed, which
attempt to evaluate the thermodynamic properties of individual water molecules at the solute …

The complex network of water molecules within the binding pocket of a target protein
undergoes alterations upon ligand binding, presenting a significant challenge for …