Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors

Abstract

This report describes the recent works on Conceptual Density Functional Theory (DFT) based reactivity descriptors used to predict the regioselectivity of large systems, biomolecular systems, in particular. The challenges of bio-systems, the large number of atoms and high structural flexibility, made the way to a routine application of DFT more laborious. To cope with extended systems, fragmentation based method is developed recently (given the name ‘One-into-Many’ model) for a reliable determination of the regioselectivity of biomolecular systems. Thus, our main motivation to embark on the endeavor of this report is to provide a brief introduction of Conceptual DFT and fragmentation approaches based on these reactivity descriptors for predicting the regioselectivity of large biomolecular systems.