Theoretical study of structural changes in DNA under high external hydrostatic pressure

Abstract

Structural changes of the DNA macro-molecule under high external hydrostatic pressure (2000 bar) have been studied using quantum chemical calculations and molecular dynamics simulations. Such studies give insight into the governing forces in DNA, helps understand the importance of hydration layers, and acts as a basis for understanding the biology of organisms living under high pressure. The structural changes calculated from quantum calculations correspond to small compressions in the hydrogen bond lengths (around 0.016 Å in A-T base pair and 0.012 Å in G-C base pair) and suggest that the DNA molecule is only slightly perturbed due to high external pressure.