Polyelectrolyte theory based on counterion condensation is extended from the standard line
charge model to helical and double helical charge arrays. The number of condensed …

We report the results of four new molecular dynamics (MD) simulations on the DNA duplex
of sequence d (CGCGAATTCGCG) 2, including explicit consideration of solvent water, and a …

The BA transition is characterized by two main physical parameters which might be
biologically important: the cooperativity length and free energy difference between the B and …

A theoretical study of indices potentially useful for investigation of the reactivity of the
recently discovered Z-DNA double helix is presented. The electrostatic potential minima and …

It seems increasingly evident that if the Z form of DNA exists in the genome it must exist as
short sections of alternating pyrimidine-purine sequences in the midst of very long sections …

Complexes formed from DNA and polycations are of interest because of their potential use
in gene therapy; however, there remains a lack of understanding of the structure and …

Electrostatic repulsion between two DNA molecules, computed from explicit water-free
energy simulations, is screened stronger by Na+ counterions than K+ counterions. An …

Vertical ionization potentials (IPs) of nucleobases embedded in a fully solvated DNA
fragment (12-mer B-DNA fragment+ 22 sodium counterions+ 5760 water molecules …

Two simple models are used to estimate the electrostatic contributions to the stiffness of
short DNA fragments. The first model views DNA as two strands that are appropriately …

The effects of monovalent (Na+) and divalent (Mg++) cations on the temperature and
breadth of the helix–coil transition of phage DNA have been investigated. The experimental …