The calculation of solvation free energies Δ G solv by molecular simulations is of great
interest as they are linked to other physical properties such as relative solubility, partition …

Successful applications of molecular dynamics (MD) to study the structure and function of a
biomolecule depend on the quality of the underlying force field and the sampling efficiency …

Ligand–receptor binding and unbinding are fundamental biomolecular processes and
particularly essential to drug efficacy. Environmental water fluctuations, however, impact the …

Ten years ago we issued, in conjunction with the Journal of Chemical Information and
Modeling, an open prediction challenge to the cheminformatics community. Would they be …

In a recent Account, Cramer and Truhlar presented a comparison between the SM8 method
and standard versions of other continuum solvation models implemented in widely available …

The modern understanding of biological macromolecules is unthinkable without a
consideration of the solvent environment [1]. Solvent is crucial for the functioning of …

Implicit solvation models are popular alternatives to explicit solvent methods due to their
ability to “pre-average” solvent behavior and thus reduce the need for computationally …

Water desolvation is one of the key components of the free energy of binding of small
molecules to their receptors. Thus, understanding the energetic balance of solvation and …

We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our
method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions …

The SAMPL-1 hydration free energy blind prediction challenge data set includes 63
compounds that are more chemically diverse, polyfunctional, drug-like, and with examples of …