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Title: Application of Electron Density Based Analysis in the Study of Nanoclusters and Biomolecular Interactions
Researcher: Saha, Pinaki
Guide(s): N. Sukumar
University: Shiv Nadar University
Completed Date: 2018
Abstract: This thesis focuses on utilizing electron density as a tool for elucidating bonding characteristics of nanoclusters and quantifying protein-ligand interaction. We have performed ab initio calculations and electronic density based analysis on several nanoclusters, and used the data obtained from ab initio calculations to develop cheminformatics models to predict the properties of larger nanoclusters. Such a combination of ab initio computations and machine learning helps to leverage the power of both and represents the future for the study of large and more challenging systems. newline
Appears in Departments:Department of Chemistry

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appendix.pdfAttached File626.84 kBAdobe PDFView/Open
certificate.pdf78.38 kBAdobe PDFView/Open
chapter-1.pdf316.03 kBAdobe PDFView/Open
chapter-2.pdf409.8 kBAdobe PDFView/Open
chapter-3.pdf9.52 MBAdobe PDFView/Open
chapter-4.pdf3.11 MBAdobe PDFView/Open
chapter-5.pdf2.07 MBAdobe PDFView/Open
chapter-6.pdf404.58 kBAdobe PDFView/Open
chapter-7.pdf1.71 MBAdobe PDFView/Open
chapter-8.pdf132.82 kBAdobe PDFView/Open
preliminary pages.pdf225.23 kBAdobe PDFView/Open
title page.pdf77.4 kBAdobe PDFView/Open

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