Department of Radiology, Mayo Clinic Health System - Northwest Wisconsin, Eau Claire, WI, United States; Penn Image-Guided Interventions Lab, Department of Radiology, University of Pennsylvania, Philadelphia, PA, United States.
Penn Image-Guided Interventions Lab, Department of Radiology, University of Pennsylvania, Philadelphia, PA, United States; Functional and Metabolic Imaging Group, Department of Radiology, University of Pennsylvania, Philadelphia, PA, United States; Department of Bioengineering, School of Engineering, University of Pennsylvania, Philadelphia, PA, United States.
J Magn Reson. 2020 May;314:106733. doi: 10.1016/j.jmr.2020.106733. Epub 2020 Apr 18.
Molecular imaging of biologic molecules and cellular processes is increasingly accessible through hyperpolarization of chemically-equivalent stable isotopes, most commonly C. However, many molecules are poor candidates for imaging due to their biophysical properties, particularly short spin-lattice relaxation times (T). The inability to consistently predict the T 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 T 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 T values that closely matched empirically determined values providing proof-of-principle that this approach may be used to facilitate MR probe development.
通过化学等价稳定同位素（最常见的是 C）的极化，可以越来越容易地对生物分子和细胞过程进行分子成像。然而，由于其生物物理特性，特别是短自旋晶格弛豫时间（T），许多分子都不是成像的理想候选者。由于无法从分子结构中一致预测 T，许多与生物学相关的分子缺乏实验数据，以及开发探针的高成本，可能会限制极化探针的开发。我们描述了一种用于模拟感兴趣分子的估计 T 的计算流程，以解决这一不足。该流程采用混合方法，结合分子动力学和量子力学，估计 T 值，与实验确定的值非常吻合，这证明了该方法可用于促进磁共振探针的开发。
