Computational studies of noncovalent interactions in understanding and designing new systems of biological and chemical significance

Abstract

Noncovalent interactions are at the center of many biological and chemical processes. There has been a conscious effort in recent times to exploit these interactions in order to achieve specific targets. However, to fully unravel and exploit the potential of these weak interactions, it is necessary to understand their effects and efficacy in greater detail. Noncovalent interactions that have garnered maximum attention in terms of the ubiquity, bond-strength, and practical applications are those that are dominated by electrostatic contributions. Noncovalent interactions are defined to be the combination of some physically well-defined contributors: electrostatics, dispersion, donor-acceptor charge transfer, polarization and Puali repulsion. Recent literature reveals that the polarization and donor-acceptor charge transfer are electrostatic in nature. According to the Feynman interpretation, even the dispersion interaction is electrostatic in origin. Therefore, proper treatment of electrostatic interactions is adequate to describe all kinds of noncovalent interactions fully. This thesis is dedicated to the studies of those noncovalent interactions that are dominated by electrostatic contributions.