When Szent-Györgyi called water the “matrix of life”, 1 he was echoing an old sentiment.
Paracelsus in the 16th century said that “water was the matrix of the world and of all its …

In the last five years we have witnessed a significant increase in the number publications
describing accurate and reliable all‐atom molecular dynamics simulations of nucleic acids …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

Many interesting dynamic properties of biological molecules cannot be simulated directly
using molecular dynamics because of nanosecond time scale limitations. These systems are …

It has been more than 50 years since the elucidation of the structure of double-helical DNA.
Despite active research and progress in DNA biology and biochemistry, much remains to be …

The behaviour of mobile counterions, Na+ and K+, was analysed around a B-DNA double
helix with the sequence CCATGCGCTGAC in aqueous solution during two 50 ns long …

The sequence-dependent DNA deformability at the basepair step level was investigated
using large-scale atomic resolution molecular dynamics simulation of two 18-bp DNA …

The interactions between double helical DNA and cations, specifically mono-and divalent
metal ions, have recently received increased attention. Molecular dynamics simulations …

Several crystallographic, solution-state and theoretical studies carried out this past year
provide new support for the sequence-specific nature of monovalent and divalent cation …