Molecular simulation plays an increasingly important role in studying the properties of
complex fluid systems containing charges, such as ions, piezoelectric materials, ionic …

We have compared distributions of sodium and potassium ions around double-stranded
DNA, simulated using fixed charge SPC/E, TIP3P, and OPC water models and the …

Electrostatic interactions are central to the structure and function of nucleic acids, including
their folding, condensation, and interaction with proteins and other charged molecules …

Two independent, complementary methods of structural analysis were used to elucidate the
effect of divalent magnesium and iron cations on the structure of the protective Dps-DNA …

Understanding how electrolyte solutions behave out of thermal equilibrium is a long-
standing endeavor in many areas of chemistry and biology. Although mean-field theories …

Ion-mediated effective interactions are important for the structure and stability of charged
particles such as colloids and nucleic acids. It has been known that the intrinsic electrostatic …

Extensive molecular dynamics simulations, using simple charged polymer models, have
been employed to probe the collapse kinetics of a single flexible polyelectrolyte (PE) chain …

Salt ions play critical roles in the assembly of polyelectrolytes such as nucleic acids and
colloids since ions can regulate the effective interactions between them. In this work, we …

Biological membranes are highly dynamic and change conformation to support a diverse
range of cellular processes that require membrane remodeling. The generation of …

Conformations of a semiflexible polyelectrolyte (SPE) chain with neutralizing charged
counterions confined in a cylinder have been investigated by off-lattice Monte Carlo …