UNLOCKING THE MYSTERIES OF WATER: A MD COMPUTATIONAL EXPLORATION

Poster of participation in the VIII Encuentro Nacional de Quimicos Teoricos y Computacionales - Universidad Nacional de Colombia - Bogota. 

Abstract: Water is a fundamental substance in the universe, playing a critical role in the formation and survival of life. It serves as a medium for many metabolic reactions and is an indicator of habitable environments. Its unique chemical properties such as its solvent ability, stability, and facilitation of many chemical processes make it an essential biological component. Additionally, water is involved in the transport of nutrients and waste products, regulates body temperature, and maintains the pH balance of many biochemical reactions [1-3]. Molecular Dynamics (MD) is a powerful technique for studying interactions and features of water under controlled conditions, such as temperature and pressure. In this project, we aim to describe the Physc. Chem. behavior of liquid water through DM simulations, focusing our efforts on analyzing the intra and intermolecular interactions of water molecules, to gain insights into its characteristics in a controlled environment. To achieve our objective, we will use several Force Fields (FF) to compare between our MD trajectories and reported experimental data [4]. Among the conventional models for water, the rigid and non-polarizable models are the simplest ones and most computationally efficient. The TIP3P, SPC (3-Points Models), TIP4P (4-Points Model), and TIP5P (5-Point Model) are well-known water models. However, the parameters and mathematical functions of these models may vary, resulting in some models providing more accurate results than others for calculated properties. Our aim is to achieve a comprehensive understanding of water properties and characteristics obtained from statistical mechanics, which will provide a solid base  in fields such as drug design, materials science, and environmental chemistry.