Recent studies have pointed out the important role of local water structures in protein
conformational stability. Here, we present an accurate and computationally effective way to …

This study sought to attain a better understanding of the contribution of buried water
molecules to protein stability. The 3SS human lysozyme lacks one disulfide bond between …

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 …

It is widely appreciated that water molecules play an invaluable role in governing the
structure, stability, dynamics, and function of biomolecules. The hydration forces are …

Hydration layer water molecules play important structural and functional roles in proteins.
Despite being a critical component in biomolecular systems, characterizing the properties of …

Proteins tend to adopt a single or a reduced ensemble of configurations at natural conditions
[1], but changes in temperature T and pressure P induce their unfolding. Therefore for each …

Proteins are folded to avoid exposure of the nonpolar groups to water because water‐
mediated interactions between nonpolar groups are a promising factor in the …

Buried solvent molecules are common in the core of globular proteins and contribute to
structural stability. Folding necessitates the burial of polar backbone atoms in the protein …

Water‐mediated hydrogen bonds play critical roles at protein–protein and protein–nucleic
acid interfaces, and the interactions formed by discrete water molecules cannot be captured …

The total free energy of a hydrated biomolecule and its corresponding decomposition of
energy and entropy provides detailed information about regions of thermodynamic stability …