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Orbital Overlap as a Tool in Computa...

Jones, Stephanie Ing.

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Orbital Overlap as a Tool in Computational Design of Molecules.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Orbital Overlap as a Tool in Computational Design of Molecules./
作者:	Jones, Stephanie Ing.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
面頁冊數:	146 p.
附註:	Source: Dissertation Abstracts International, Volume: 80-11(E), Section: B.
Contained By:	Dissertation Abstracts International80-11B(E).
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13880742
ISBN:	9781392181393

Orbital Overlap as a Tool in Computational Design of Molecules.
Jones, Stephanie Ing.

Orbital Overlap as a Tool in Computational Design of Molecules. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 146 p.

Source: Dissertation Abstracts International, Volume: 80-11(E), Section: B.

Thesis (Ph.D.)--Texas Christian University, 2019.

There are two different aspects to this project, design and tool, which are later combined and applied to a final project to study protein binding sites.

ISBN: 9781392181393Subjects--Topical Terms:

516420
Chemistry.

Orbital Overlap as a Tool in Computational Design of Molecules.
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520 $a There are two different aspects to this project, design and tool, which are later combined and applied to a final project to study protein binding sites.
520 $a The first design aspects focus on building a receptor that will bind to trimethylamine N-oxide (TMAO) in the body. Studies have shown that higher levels of TMAO increases the risk of cardiovascular diseases (CVD) and atherosclerosis. Here, a receptor is computationally built based on the binding between TorT and TMAO.
520 $a The second design project is on lignin. In the pulping and biorefinery processes, lignin is disposed as a waste stream after lignocellulose's other components (hemicellulose and cellulose) are extracted. Substituent effects of beta-o-4 linkages were studied on lignin models along two reaction pathways: SN2 and E1.
520 $a The last design project is on warfarin, which is the medicine of choice when it comes to treating blood clots since 1955. One of the many reasons for dosage variance is due to the makeup of each patient's vitamin K epoxide reductase (VKOR) enzyme, which has been shown to mutate. To this day, human VKOR (hVKOR) has not been crystallized, and there have been ongoing disagreements on its structure and warfarin's binding site. This study predicts hVKOR structure and the docking site for warfarin.
520 $a The tool used here is the orbital overlap distance function D(r→), which quantifies the size of molecular orbitals of system being studied. Chemically hard species with tightly bound electrons tend to have a smallerD(r→) than a soft species with loosely bound electrons. Here, the orbital overlap distance is tested on F centers, which are singly occupied electron syste.
520 $a Orbital overlap distance function is also applied onto protein binding sites and ligands. Typical analysis of protein molecules involves electrostatic and hydrophobic interaction maps, but the addition of the orbital overlap distance would be a useful tool to rationalize noncovalent interactions in a protein's active site. In this study, a combination ofD(r→) and molecular electrostatic potential are used to rationalize noncovalent interactions in a protein's active site. These studies can then be applied to designing an alternative drug to warfarin; whereD(r→) can justify whether warfarin and vitamin K 2,3-epoxide would bind to the predicted binding s.
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