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 …

Almost all biological macromoleculessproteins (enzymes) and DNAsare inactive in the
absence of water. Hydration of a protein/enzyme is particularly important for the stability of …

Molecular mechanics models have been applied extensively to study the dynamics of
proteins and nucleic acids. Here we report the development of a third-generation point …

We have examined some subtle parameter modifications to the Cornell et al. force field,
which has proven quite successful in reproducing nucleic acid properties, but whose C2 …

We review molecular dynamics simulations of nucleic acids, including those completed from
1995 to 2000, with a focus on the applications and results rather than the methods. After the …

The dynamics, hydration, and ion-binding features of two duplexes, the A (r (CG) 12) and the
B (d (CG) 12), in a neutralizing aqueous environment with 0.25 M added KCl have been …

Water molecules at the surface of DNA are critical to its equilibrium structure, DNA–protein
function, and DNA–ligand recognition. Here we report direct probing of the dynamics of …

Long-range interactions are known to play an important role in highly polar biomolecules
like DNA. In molecular dynamics simulations of nucleic acids and proteins, an accurate …

Water distributions around phosphate groups in 59 B-, A-, and Z-DNA crystal structures were
analyzed. It is shown that the waters are concentrated in six hydration sites per phosphate …

The reorientation and hydrogen-bond dynamics of water molecules within the hydration
shell of a B-DNA dodecamer, which are of interest for many of its biochemical functions, are …