The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Helices are essential building blocks of living organisms, be they molecular fragments of
proteins (α-helices), macromolecules (DNA and collagen), or multimolecular assemblies …

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 …

A sequence of ordered solvent peaks in the electron density map of the minor groove region
of ApT-rich tracts of the double helix is a characteristic of B-form DNA well established from …

Coulombic interactions of salt ions with polymeric and oligomeric nucleic acids in solution
have large and distinctive effects on ion distributions, on thermodynamic coefficients, and …

Charges on biological polymers in physiologically relevant solution conditions are strongly
screened by water and salt solutions containing counter-ions. However, the entropy of these …

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 …

▪ Abstract Is it by design or by default that water molecules are observed at the interfaces of
some protein-DNA complexes? Both experimental and theoretical studies on the …

Counterions play a significant role in DNA structure and function, and molecular dynamics
(MD) simulations offer the prospect of detailed description of the dynamical structure of ions …

The distribution of sodium and chlorine ions around DNA is presented from two molecular
dynamics simulations of the DNA fragment d (C 5 T 5)·(A 5 G 5) in explicit solvent with 0.8 M …