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The advent of technological furtherance in the biomedical sector and the renaissance of interdisciplinary science enable us to comprehend human lifestyle, and diseases at molecular and nanoscale levels. Lacking a shared theoretical foundation and terminological lexicon between various scientific domains might impede efforts to incorporate biological principles into nanoscience. In retrospect, it's possible to draw some instructive learnings from the fact that the development of contemporary nanoscience and biology was the consequence of the convergence of fields that had previously been kept separate. 

In this Ph.D. thesis, I have given the catchy moniker “GENOME2QUNOME” (an acronym for "Genetic organization of multicellular organisms and their enzymatic reaction 2 Quantum nanostructured materials for energy scavenging applications"), encompassing a combinatorial approach using computational methodologies in biophysics and nano/materials science. Structure-property correlations, a unifying paradigm based on understanding how nanomaterials behave and what qualities they exhibit at the molecular and nanoscale levels, are now widely acknowledged and are critical in the incorporation of bioinspired materials into nanoscience. Therefore, a unified framework have been elucidated in this thesis for the study of nanoscale materials ranging from 0D to 3D that may be useful in combining various strategies that characterize this interdisciplinary approach. 

This thesis is also a part of broader interdisciplinary research strategy aimed at depicting electronic transport in the nanoscale regime, elucidating interface mechanisms for contact electrification, and understanding the complex architectures of nanomaterials. The central hypothesis of this thesis is concentrated on the behavioral transition from the nanoscale regime to macromolecules, which is fascinating in real world scenario but theoretically challenging to bring it in reality or practice. To bridge this gap, I have made an attempt by integrating a wide range of computational methods, ranging from density functional theory (DFT) for systems with few atoms to classical dynamics dealing with billions of atoms.