Effect of temperature on the structure and hydration layer of TATA-box DNA: A molecular dynamics simulation study

Observation of Ethanol-Induced Condensation and Decondensation Processes at a Single-DNA Molecular Level in Microfluidic Devices Equipped with a Rapid Solution Exchange System

“…Secondary conformational transition of DNA molecules from B- to A-form occurs by the removal of the bound water molecules from the phosphate groups of the DNA backbone. Several studies including X-ray crystallography, , NMR, , dielectric relaxation, , and molecular dynamics simulation , have demonstrated that significant amounts of water molecules, that is, 18–19 water molecules per nucleotide, are bound in the B-form DNA, but only 13–14 water molecules are bound in the A-form DNA . These hydration layers affect the DNA conformation and biofunctionality, but most of the B to A conformational transitions of DNA have been studied using oligonucleotide or short DNA fragments that are up to a few tens of base pairs.…”