The structure and function of biomolecules are strongly influenced by their hydration shells.
Structural fluctuations and molecular excitations of hydrating water molecules cover a broad …

In nature, water is often found in contact with surfaces that are extended on the scale of
molecule size but small on a macroscopic scale. Examples include lipid bilayers and …

The highly hydrated colloidal structure of waste-activated sludge (WAS) is the main obstacle
of enhanced dewatering for sludge volume minimization. Extracellular polymeric substances …

Understanding how Hofmeister salt ions and other solutes interact with proteins, nucleic
acids, other biopolymers and water and thereby affect protein and nucleic acid processes as …

In this work, we combine atomistic molecular dynamics simulations with theoretical
vibrational spectroscopy to study the properties of water confined inside bis (2-ethylhexyl) …

Intrinsically disordered proteins (IDPs) are ensembles of interconverting conformers whose
conformational properties are governed by several physico-chemical factors, including their …

To investigate the molecular interactions of sodium dodecyl sulfate (SDS) with human
ubiquitin and its unfolding mechanisms, a comparative study was conducted on the …

Recently, surface spectroscopies and simulations have begun to characterize the non-
uniform distributions of salt ions near macroscopic and molecular surfaces. The …

The dynamics of the protein-water interface is of fundamental importance for many biological
processes. Accordingly, a wide array of experimental techniques have been deployed in the …

Using systematic molecular dynamics (MD) simulations, we revisit the question: At what
distance from an interface do the properties of “bulk water” get recovered? We have …