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 …

We present an overview of protein dynamics based mostly on results of neutron scattering,
dielectric relaxation spectroscopy and molecular dynamics simulations. We identify several …

Protein hydration shell dynamics play an important role in biochemical processes including
protein folding, enzyme function, and molecular recognition. We present here a comparison …

According to our recent studies on hydrophobic interactions, this work is devoted to
investigate the temperature effects on hydrophobic interactions. Regarding to hydrophobic …

The dynamics of water molecules within the hydration shell surrounding a biomolecule can
have a crucial influence on its biochemical function. Characterizing their properties and the …

A novel simulation framework that integrates the OPEP coarse-grained (CG) model for
proteins with the Lattice Boltzmann (LB) methodology to account for the fluid solvent at …

Water dynamics in the hydration shell of the peripheral membrane protein annexin B12 were
studied using MD simulations and Overhauser DNP-enhanced NMR. We show that …

Based on molecular dynamics simulations of four globular proteins in dilute aqueous
solution, with three different water models, we examine several, essentially geometrical …

Characterization of the hydrated state of a protein is crucial for understanding its structural
stability and function. In the present study, we have investigated the 3D hydration structure of …

As water is an essential ingredient in protein structure, dynamics, and functioning,
knowledge of its behavior near proteins is crucial. We investigate water dynamics around …