Computational pipeline for estimation of small-molecule T1 relaxation times.

Molecular imaging of biologic molecules and cellular processes is increasingly accessible through hyperpolarization of chemically-equivalent stable isotopes, most commonly 13C. However, many molecules are poor candidates for imaging due to their biophysical properties, particularly short spin-lattice relaxation times (T1). The inability to consistently predict the T1 from molecular structure, lack of experimental data for many biologically-relevant molecules and the high cost of developing probes can limit the development of hyperpolarized probes. We describe an in silico pipeline for modeling the estimated T1 of molecules of interest in order to address this deficiency. Applying a hybrid approach that incorporates molecular dynamics as well as quantum mechanics, this pipeline estimated T1 values that closely matched empirically determined values providing proof-of-principle that this approach may be used to facilitate MR probe development. Published by Elsevier Inc.