Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …

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

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

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 …

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

Molecular dynamics (MD) simulations including water and counterions on B-DNA oligomers
containing all 136 unique tetranucleotide basepair steps are reported. The objective is to …

Designed, synthetic heterocyclic diamidines have excellent activity against eukaryotic
parasites that cause diseases such as slee** sickness and leishmania and adversely …

Regulation of the transcription machinery is one of the many ways to achieve control of gene
expression. This has been done either at the transcription initiation stage or at 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 …