Lin David T W, Yang Ching-yu
Department of Information Management, Hsing Kuo University of Management, No. 89, Yuying St., Tainan City 709, Taiwan, ROC.
Int J Biol Macromol. 2005 Sep 15;36(4):225-31. doi: 10.1016/j.ijbiomac.2005.06.010.
The purpose of this study is to simulate the heat transfer problem when the 3-D Alanine tissue is heated by the gold nanoparticle in the field of molecular dynamics. In this paper, the Alanine molecule is adopted and its parameters are available in the GROMACS protein data bank. A computing algorithm is developed to evaluate the heat transfer phenomena in the nano-scale biological system based on the molecular dynamics and the protein data bank. The value of the thermal conductivity of Alanine is calculated from the autocorrelation function of the Green-Kubo formalism and this result has a roughly approximation with the bulk thermal conductivity reported by experimental data . Two kinds of problems are investigated in the paper. One is the Alanine tissue heated by the constant heat source and the other is by the time-varying heat source. The numerical results show that a temperature jump exists around the source and the temperature profiles drop to the environmental temperature within a very short distance. It concludes that only a small region around the nano-scale heat source is affected by the heated process. Therefore, the results of the nanoparticle-heated method could be applied to the clinical therapy of tumor, and the normal cells are destroyed only within a smaller region than those of chemotherapy or surgery.
本研究的目的是在分子动力学领域模拟三维丙氨酸组织被金纳米颗粒加热时的传热问题。本文采用丙氨酸分子，其参数可在GROMACS蛋白质数据库中获取。基于分子动力学和蛋白质数据库，开发了一种计算算法来评估纳米尺度生物系统中的传热现象。丙氨酸的热导率值由格林 - 库博形式的自相关函数计算得出，该结果与实验数据报道的体热导率大致近似。本文研究了两类问题。一类是丙氨酸组织被恒定热源加热，另一类是被时变热源加热。数值结果表明，热源周围存在温度跃变，并且温度分布在很短的距离内降至环境温度。得出的结论是，纳米尺度热源周围只有一小部分区域受加热过程影响。因此，纳米颗粒加热方法的结果可应用于肿瘤的临床治疗，并且与化疗或手术相比，正常细胞仅在更小的区域内被破坏。
