Molecular force fields have been approaching a generational transition over the past several
years, moving away from well-established and well-tuned, but intrinsically limited, fixed point …

When a solute is dissolved in water, their mutual interactions determine the molecular
properties of the solute on one hand, and the structure and dynamics of the surrounding …

Antifreeze proteins (AFPs) are specific proteins that are able to lower the freezing point of
aqueous solutions relative to the melting point. Hyperactive AFPs, identified in insects, have …

In recent years, tremendous advancements have been made in various technologies such
as far-infrared, low-frequency Raman, and two-dimensional (2D) Raman terahertz (THz) …

Hydration water on the surface of a protein is thought to mediate the thermodynamics of
protein–ligand interactions. For hydration water to play a role beyond modulating global …

The dynamics of water molecules in the hydration layers of proteins are critical for biological
function. Here the molecular dynamics in aqueous solutions of model hydrophilic and …

We performed classical molecular dynamics simulations using both fixed-charge and
polarizable water and protein force fields to contrast the hydration dynamics near hydrophilic …

Glycine is the smallest and simplest amino acid with several applications in the chemical
and pharmaceutical industries. To date, a wide conflicting literature about the hydration and …

We evaluate the molecular response of hydration water as a function of temperature and
proximity to the surface of the peptide N-acetyl-leucine-methylamide (NALMA) when in the …

The single particle dynamics of water confined in a hydrophobically modified MCM-41-S
sample has been studied using three high resolution quasielastic neutron scattering …