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Abstract #4022

Use of Ab-Initio Molecular Dynamics Simulations to Estimate Hyperpolarized 13C Agent Spin-Lattice Relaxation Times

Joe Wildenberg1, Stephen Kadlecek1, Rahim R. Rizi1, and Terence Gade1

1Radiology, University of Pennsylvania, Philadelphia, PA, United States

We demonstrated the feasibility of using an ab-initio molecular dynamics simulation to estimate the T1 relaxation time constant of hyperpolarized 13C substrates. The utility of such predictive tools would provide further insight into specific relaxation mechanisms involved in various substrates, allowing us to evaluate candidate strategies to extend their T1 relaxation time constants. Such screening of candidate hyperpolarized agents may be used to rapidly assess polarizability of agents specific to various molecular pathways.

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