Dispersed Slow Solvation Dynamics in DNA
DNA is a poly-anionic macromolecule. At physiological condition DNA gets neutralized/stabilized by the positively charged counterions and dipolar water in its vicinity. These ions and water and also the DNA have their characteristic dynamics which defines the overall dynamics of the complex DNA system. The dynamics of water and ions in-and-around DNA play a vital role in the interaction of DNA with proteins and other small molecules/drugs. In fact, any molecular recognition by DNA is associated with rearrangement of water and ions from the vicinity of the molecular binding-site in DNA. In this project, we study the dynamics in duplex and higher order G-quadruplex DNA by applying time-resolved (fluorescence) techniques, so as to understand the dynamics of water and ions near DNA probed by a ligand molecule. Our aim is to understand how the water dynamics gets perturbed near DNA and how they are interrelated. For this we apply extensive atomistic molecular dynamics (MD) simulation in these DNA/ligand systems to understand the origin of the dispersed dynamics, as we find in our experimental studies. Our current endeavour goes into comparing the MD simulation results directly with the experimental results in order to understand the intricate dynamic coupling of water, ions and DNA-proper.
(For example see, JPCB 2019, J. Biosciences 2018, Rev. in Fluorescence 2017, MAF 2016, JPCL 2015, JPCL 2012, JACS 2010, JACS 2009)