Application of Electron Density Based Analysis in the Study of Nanoclusters and Biomolecular Interactions

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