Theoretical & Computational Studies of Molecular Dynamics

Emory University, Atlanta GA

Investigators

Abstract

Joel Bowman of Emory University is supported by an award from the Chemical Theory, Models and Computational Methods program to develop sophisticated computational approaches to model and delve deeply into the properties of water and its interactions with ions and other molecules that are important in living systems. Water is the most important substance for sustaining all life on our planet. Humans are nearly 70% water by weight. Water is seen in liquid, solid (ice) and gaseous (clouds) forms every day. Although it is all around us, water is also a unique substance that has intriguing properties. Water is made from large numbers of simple H2O molecules that stick to each other by making "hydrogen bonds." These hydrogen bonds help give water its unique character. Water also interacts with many other important molecules such as proteins and ions, thereby playing a major role in sustaining life. The Bowman group develops models of water and its interactions with other molecules and ions, and uses these models to predict and explain the results of experiments. They work closely with leading experimental research groups. Bowman and coworkers apply rigorous methods of quantum chemistry and specialized fitting methods to obtain highly accurate, non-empirical, many-body potential and dipole moment surfaces describing neat water, ion-water, and ion-pair water. These potentials and dipole moment surfaces are used with sophisticated quantum treatments of the vibrational dynamics to obtain highly accurate and predictive observables, such as the IR spectra, vibrational relaxation, radial distribution functions, etc. The software for the potentials, dipole moment surfaces and vibrational analysis, which is very general and can be used for any polyatomic molecule or molecular cluster will be made freely available to others in the community via a web interface.