Please use this identifier to cite or link to this item: http://hdl.handle.net/10603/459910
Title: Theoretical studies on reaction dynamics of some bioactive compounds and nanocomposites
Researcher: Balidy, Nabajyoti
Guide(s): Chattopadhyay, Asoke P
Keywords: Chemistry
Chemistry Analytical
Physical Sciences
University: University of Kalyani
Completed Date: 2021
Abstract: Bio-active compounds are mainly naturally occurring materials and are generated in newlinedifferent living organisms. In this thesis, the focus is on some bio-active compounds with newlinedifferent activity. Nanomaterials with effect on biological systems are also considered here. newlineThere is much experimental evidence of activity of various compounds on different biological newlinemacromolecules. Molecular docking followed by molecular dynamics (MD) simulation is one newlineof the cost and time saving theoretical methods for finding out a potential drug against a newlinebiological system. Molecular docking is a widely accepted computer aided drug designing newlinetechnique for the discovery of a potential drug. There are two available docking techniques newlineviz. (i) structure based and (ii) ligand based. Once suitable docked structure is obtained, it can newlinebe subjected to MD simulation. The various types of interactions present in a macromolecular newlinesystem before and after interaction with a ligand/drug molecule are analysed by reaction or newlinemolecular dynamics study. MD simulation is a method where the interaction between drug newlineand macromolecule is followed for some time. newline
Pagination: ix, 185p
URI: http://hdl.handle.net/10603/459910
Appears in Departments:Department of Chemistry

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02_declaration.pdf343.65 kBAdobe PDFView/Open
03_certificate.pdf170.11 kBAdobe PDFView/Open
04_acknowledgement and preface.pdf114.05 kBAdobe PDFView/Open
05_content.pdf119.65 kBAdobe PDFView/Open
06_chapter 1.pdf614.01 kBAdobe PDFView/Open
07_chapter 2.pdf1.28 MBAdobe PDFView/Open
08_chapter 3.pdf1.03 MBAdobe PDFView/Open
09_chapter 4.pdf2.33 MBAdobe PDFView/Open
10_chapter 5.pdf4.43 MBAdobe PDFView/Open
11_chapter 6.pdf1.84 MBAdobe PDFView/Open
12_chapter 7.pdf1.28 MBAdobe PDFView/Open
13_chapter 8.pdf193.11 kBAdobe PDFView/Open
15_annexure.pdf292.93 kBAdobe PDFView/Open
16_list of publication.pdf212.53 kBAdobe PDFView/Open
18_abstract.pdf622.51 kBAdobe PDFView/Open
80_recommendation.pdf102.39 kBAdobe PDFView/Open
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