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 …

Generalized Born (GB) models provide an attractive way to include some thermodynamic
aspects of aqueous solvation into simulations that do not explicitly model the solvent …

We apply continuum solvent models to investigate the relative stability of A-and B-form
helices for three DNA sequences, d (CCAACGTTGG) 2, d (ACCCGCGGGT) 2, and d …

Empirical force‐field calculations on biological molecules represent an effective method to
obtain atomic detail information on the relationship of their structure to their function. Results …

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 …

Molecular dynamics simulations based on empirical force fields can greatly enhance
knowledge of DNA and RNA structure and dynamics in solution. Presented are results on …

The DNA molecule, well known from biology for containing the genetic code of all living
species, has recently caught the attention of chemists and physicists. A major reason for this …

Molecular recognition and mechanical properties of proteins govern molecular processes in
the cell that can cause disease and can be targeted for drug design. Single molecule …

The use of Ewald and related methods to handle electrostatic interactions in explicit-solvent
simulations of solutions imposes an artificial periodicity on systems which are inherently …

A generalized Born (GB) model has been applied to molecular dynamics simulations of the
A-and B-forms of a duplex DNA d (CCAACGTTGG) 2 and the corresponding duplex RNA r …