Abstract: I will first recall the pioneering theoretical and computational studies aimed at understanding the properties of liquids, especially water, using empirical interaction potentials. Next, I will illustrate how the subsequent seminal methodological developments of the past four or five decades, such as density functional theory – based molecular dynamics, have impacted the field. Then, I will review the impact of the extension of the latter to incorporate the now fashionable AI/ML approach, is refining our understanding of water. Finally, if time allows, I will briefly discuss the application of the latest computational methodologies to deal with macromolecules. Short Biography: My research interests focus on the use of theoretical & computational methods to study the properties of molecular solids and liquids, and the self-assembly of both natural and synthetic macromolecules. In collaboration with brilliant students and postdocs, I have developed computational methodologies and carried out computer simulations to understand the phase behavior and properties of systems ranging from small molecules, such as water, to larger molecules such as, surfactants and lipid bilayers, as well as macromolecules. Other applications have been aimed at understanding the sensing and gating mechanisms Nature’s nano-scale machines, such as membranebound ion channels, as well as designing molecular therapeutics to combat viral and bacterial infections