ALPHA HELICAL CONFORMATION OF HYDROPHOBICITY & SOLVENT MEDIATED CHARGE INTERACT

MRI对比增强剂经常用于临床 减少MRI数据采集时间的设置，选择性标记 某些组织或器官，或增强所观察到的 相似的软组织 对比增强剂通常 与配体络合的过渡金属离子的可注射溶液，或 与聚合物结合。 过渡金属离子提供强的 由于它们的大磁矩而产生的弛豫增强效应， 将这些离子结合到聚合物上通常会放大这种效果。 这 已知所谓质子弛豫增强效应 时间长，但严谨，定量的理论和支持 对比度合理设计所需的计算框架 缺乏增强剂。 我们正在调整计算 聚合物键合过渡金属的合理设计技术 用作对比增强剂的络合物。 本研究期间 后来的后续研究最终表明， 理论形式主义用来分析这些实验数据 系统在质量和数量上都不正确。 但 被证明是可能的，以适应理论和 Freed及其同事开发的计算技术 从而为合理设计高效的 对比增强剂。

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.