Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/311
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dc.contributor.advisorHAZRA, ANIRBANen_US
dc.contributor.authorSUDHEER, KUMAR Pen_US
dc.date.accessioned2014-05-01T07:28:31Z
dc.date.available2014-05-01T07:28:31Z
dc.date.issued2014-05en_US
dc.identifier.urihttp://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/311-
dc.descriptionThis 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.en_US
dc.description.abstractStructural 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.en_US
dc.language.isoenen_US
dc.subject2014
dc.subjectTheoretical Chemistryen_US
dc.subjectComputational Chemistryen_US
dc.subjectQuantum Chemical Calculationsen_US
dc.subjectMolecular Dynamics Simulationsen_US
dc.subjectDNAen_US
dc.subjectPressureen_US
dc.titleTheoretical study of structural changes in DNA under high external hydrostatic pressureen_US
dc.typeThesisen_US
dc.type.degreeBS-MSen_US
dc.contributor.departmentDept. of Chemistryen_US
dc.contributor.registration20091033en_US
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