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.
Description:
This thesis describes the changes seen in the DNA when subjected to external pressure using theoretical methods. The results (for molecular dynamics simulations) shown in this thesis are incomplete. Further work on the subject has been done by the author but it is not reported in this particular thesis.
