Water plays an active role in many fundamental phenomena in cellular systems such as
molecular recognition, folding and conformational equilibria, reaction kinetics and phase …

Over the past decade, pharmaceutical companies have seen a decline in the number of
drug candidates successfully passing through clinical trials, though billions are still spent on …

Local ordering of water in the first hydration shell around a solute is different from isotropic
bulk water. This leads to effects that are captured by explicit solvation models and missed by …

Continuum solvation methods are frequently used to increase the efficiency of computational
methods to estimate free energies. In this paper, we have evaluated how well such methods …

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 …

The accurate prediction of the binding mode and affinity of a drug molecule to its putative
receptor is crucial for successful drug design and optimization. Modeling the role of the …

Accounting for solvation in thermodynamic studies is one issue requiring further work so that
computational models may be more advantageously applied to studies of systems in …

The free energy of solvation can play an important or even dominant role in the accurate
prediction of binding affinities and various other molecular-scale interaction phenomena …

The influence of solvent on the individual amino acids of a protein depends not simply on
their surface exposure but rather on the degree of their burial within the structure. This …

Implicit solvent hydration free energy models are an important component of most modern
computational methods aimed at protein structure prediction, binding affinity prediction, and …