Theoretical and Computational Studies of Molecular Dynamics

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Joel Bowman of Emory University is supported by the Theoretical and Computational Chemistry Program to investigate improved computational methodologies with the aim of performing molecular dynamics calculations more efficiently than is currently possible. This research will avoid a major computational bottleneck by using a novel method based on Hermite interpolation that will provide information on molecular motion using much sparser data. The new codes, to be developed in collaboration with a numerical analyst, will be made available to the scientific community. The new methodologies will be applied to studies of ketene photodissociation and the vibrational energies of the hydronium ion. Research outcomes are expected to advance computational methods and the ability to understand molecular processes of importance in chemistry and biochemistry. Powerful computer programs currently exist to predict realistically the rates of chemical processes of importance in the diverse areas such as atmospheric chemistry, environmental chemistry, combustion chemistry, protein folding, and enzyme catalysis. The methods and software that will be developed in this project will enable faster and more efficient use of these programs to predict, interpret, and guide experiments that explore useful chemical and biochemical phenomena.