The aversion of hydrophobic solutes for water drives diverse interactions and assemblies
across materials science, biology, and beyond. Here, we review the theoretical …

Protein-protein interactions (PPIs) underlie the majority of biological processes, signaling,
and disease. Approaches to modulate PPIs with small molecules have therefore attracted …

Hydrophobic hydration plays a key role in a vast variety of biological processes, ranging
from the formation of cells to protein folding and ligand binding. Hydrophobicity scales …

In general perturbation methods starts with a known exact solution of a problem and add
“small” variation terms in order to approach to a solution for a related problem without known …

Obtaining a reliable estimate of the reaction entropy is of utmost importance for the proper
prediction of the reaction-free energies of chemical transformations at electrochemical …

We have developed SSTMap, a software package for map** structural and
thermodynamic water properties in molecular dynamics trajectories. The package introduces …

Protein structural analysis demonstrates that water molecules are commonly found in the
internal cavities of proteins. Analysis of experimental data on the entropies of inorganic …

Background Most biological processes involve water, and the interactions of biomolecules
with water affect their structure, function and dynamics. Scope of review This review …

Calculating absolute binding free energies is challenging and important. In this paper, we
test some recently developed metadynamics-based methods and develop a new …

Water molecules play an important role in the association of drugs with their pharmaceutical
targets. For this reason, calculating the energetic contribution of water is essential to make …