ALPHA HELICAL CONFORMATION OF HYDROPHOBICITY & SOLVENT MEDIATED CHARGE INTERACT

磁共振造影剂是临床上常用的造影剂。 设置以减少MRI数据采集时间，有选择地标记 某些组织或器官，或增强观察到的对比 相似的软组织。对比度增强剂通常 过渡金属离子与配体络合的可注射溶液 结合到聚合物上。过渡金属离子提供了一个很强的 由于它们的大磁矩而产生的弛豫增强效应，以及 将这些离子结合到聚合物上往往会放大这种效应。这 所谓的质子弛豫增强效应已为人所知 时间很长，但有严谨、量化的理论和支持 合理设计对比所需的计算框架 增强剂一直缺乏。我们正在调整计算能力 聚合物结合过渡金属的合理设计技术 用作对比增强剂的络合物。在这项研究中 后来的后续研究最终表明，通常情况下 用于分析这些实验数据的理论形式主义 系统在质量和数量上都是不正确的。然而，它 证明了改编理论和方法是可能的 由Freed和同事为此开发的计算技术 从而为高效的合理设计提供了依据 对比剂。

MRI contrast enhancement agents are frequently used in clinical settings to reduce MRI data acquisition times, selectively label certain tissues or organs, or enhance the observed contrast between similar soft tissues. Contrast enhancement agents are typically injectable solutions of transition metal ions complexed by ligands or bound to polymers. The transition metal ions offer a strong relaxation enhancement effect due to their large magnetic moment, and binding these ions to polymers often magnifies this effect. This so-called proton relaxation enhancement effect has been known for a long time, but a rigorous, quantitative theory and supporting computational framework needed for the rational design of contrast enhancement agents has been lacking. We are adapting computational techniques to the rational design of polymer bound transition metal complexes for use as contrast enhancement agents. During this study and later followup studies it was conclusively shown that the usual theoretical formalism used to analyze experimental data on these systems is qualitatively and quantitatively incorrect. However, it was demonstrated that it is possible to adapt the theoretical and computational techniques developed by Freed and co-workers to this problem thereby providing basis for the rational design of efficient contrast enhancement agents.