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首页> 外文期刊>Bulletin of the American Physical Society >APS -2017 Fall Meeting of the APS New England Section- Event - Stereochemical and Thermodynamic Analysis of Biochemical Nanoparticles as Contrast Agents For Bio Imaging
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APS -2017 Fall Meeting of the APS New England Section- Event - Stereochemical and Thermodynamic Analysis of Biochemical Nanoparticles as Contrast Agents For Bio Imaging

机译：APS -2017 APS新英格兰的秋季会议 - 事件 - 生物化学纳米粒子的立体化学和热力学分析，作为生物成像的造影剂

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摘要

Contrast agents are crucial in medical imaging, effectively improving the clarity and contrast of the targeted body part. Clear differentiation between the body structure and nearby tissue is necessary for accurate clinical examination and diagnosis. Through empirical and computational research, image contrast agents that are higher in stability and safety are examined. Magnetic resonance imaging, a major diagnostic method in modern medicine, is safe due to the absence of damaging ionizing radiation. Researchers have used electrochemical techniques to study aqueous fullerene nanoparticles as not only X-Ray contrast agents, but also MRI contrast agents. This paper uses computational simulations to examine the potential of nanomaterials such as fluorescent functionalized Gadolinium and metal oxides to be used as nano-scaled contrast agents in the detection of tumor cells. The paper presents the analysis and comparison of thermodynamic stability of various imaging contrast agents, such as derivatives of lanthanide element and metal oxides by assessing the optimized energy via chemical programs. The electron properties of contrast agents are examined by Density Functional Theory (DFT) and Universal Force Field (UFF) method which employ quantum physical and chemical method.
机译：造影剂在医学成像中至关重要，有效提高靶向体部分的清晰度和对比度。对于准确的临床检查和诊断，必须在身体结构和附近组织之间清晰分化。通过经验和计算研究，检查稳定性和安全性更高的图像造影剂。磁共振成像，现代医学中的主要诊断方法，由于没有损坏电离辐射，是安全的。研究人员使用了电化学技术来研究富勒烯纳米颗粒水溶液，而不仅是X射线造影剂，还具有MRI造影剂。本文采用计算模拟来检查纳米材料的电位，如荧光官能化钆和金属氧化物，以便在检测肿瘤细胞中用作纳米缩放的造影剂。本文通过通过化学计划评估优化能量，介绍了各种成像造影剂的热力学稳定性的分析和比较，例如镧系元素和金属氧化物的衍生物。采用量子物理和化学方法的密度泛函理论（DFT）和通用力场（UFF）方法检查造影剂的电子性质。

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