Theoretical Study of Structural Changes in DNA under High External Hydrostatic Pressure

Abstract

The study of DNA under high hydrostatic pressure provides fundamental insights into the nature of interactions responsible for its structure and its remarkable stability in extreme conditions. We have investigated the structural changes in DNA under 2000 bar external pressure using electronic structure calculations and molecular dynamics simulations. Both these methods predict very small distortions in the structure; notably, the change in hydrogen bond lengths is an order of magnitude smaller than previously reported experimental values using NMR. The large discrepancy suggests further investigation into the analysis of the experimental data obtained from NMR.