An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases
The potential energy surfaces of atoms in DNA can be analyzed and compared to show how their bonds break. This DNA potential energy reference data is very useful to understanding how DNA damage occurs, however, a dataset of relevant potential energy surfaces is not available for scientific use. We o...
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ftsouthadventuni:oai:knowledge.e.southern.edu:crd-1256 2024-02-11T10:07:42+01:00 An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases Filinovich, Anjali F Andrianarijaona, Vola 2023-04-20T15:00:00Z application/pdf https://knowledge.e.southern.edu/crd/2023/sciences/5 https://knowledge.e.southern.edu/context/crd/article/1256/viewcontent/Draft3.pdf unknown Knowledge Exchange https://knowledge.e.southern.edu/crd/2023/sciences/5 https://knowledge.e.southern.edu/context/crd/article/1256/viewcontent/Draft3.pdf Campus Research Day Biological and Chemical Physics Quantum Physics text 2023 ftsouthadventuni 2024-01-13T23:35:23Z The potential energy surfaces of atoms in DNA can be analyzed and compared to show how their bonds break. This DNA potential energy reference data is very useful to understanding how DNA damage occurs, however, a dataset of relevant potential energy surfaces is not available for scientific use. We obtain the potential energy surfaces of various atoms in the four DNA bases adenine, thymine, guanine, and cytosine, by moving an atom in these molecules in three orthogonal directions using ORCA, an ab initio quantum chemistry software. Density functional theory isused to compute potential energies as an atom is moved, and this data is compiled into a useful three-dimensional surface for experimental application. Text Orca Southern Adventist University: KnowledgeExchange@Southern |
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Southern Adventist University: KnowledgeExchange@Southern |
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ftsouthadventuni |
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unknown |
topic |
Biological and Chemical Physics Quantum Physics |
spellingShingle |
Biological and Chemical Physics Quantum Physics Filinovich, Anjali F Andrianarijaona, Vola An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
topic_facet |
Biological and Chemical Physics Quantum Physics |
description |
The potential energy surfaces of atoms in DNA can be analyzed and compared to show how their bonds break. This DNA potential energy reference data is very useful to understanding how DNA damage occurs, however, a dataset of relevant potential energy surfaces is not available for scientific use. We obtain the potential energy surfaces of various atoms in the four DNA bases adenine, thymine, guanine, and cytosine, by moving an atom in these molecules in three orthogonal directions using ORCA, an ab initio quantum chemistry software. Density functional theory isused to compute potential energies as an atom is moved, and this data is compiled into a useful three-dimensional surface for experimental application. |
format |
Text |
author |
Filinovich, Anjali F Andrianarijaona, Vola |
author_facet |
Filinovich, Anjali F Andrianarijaona, Vola |
author_sort |
Filinovich, Anjali F |
title |
An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
title_short |
An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
title_full |
An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
title_fullStr |
An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
title_full_unstemmed |
An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases |
title_sort |
ab initio computation of the potential energy surfaces of the dna bases |
publisher |
Knowledge Exchange |
publishDate |
2023 |
url |
https://knowledge.e.southern.edu/crd/2023/sciences/5 https://knowledge.e.southern.edu/context/crd/article/1256/viewcontent/Draft3.pdf |
genre |
Orca |
genre_facet |
Orca |
op_source |
Campus Research Day |
op_relation |
https://knowledge.e.southern.edu/crd/2023/sciences/5 https://knowledge.e.southern.edu/context/crd/article/1256/viewcontent/Draft3.pdf |
_version_ |
1790606372168007680 |