论文标题
通过药物分子插入来微调DNA电导
Fine-tuning the DNA conductance by intercalation of drug molecules
论文作者
论文摘要
在这封信中，我们使用多尺度建模方法研究了小配体插入的DNA分子的结构传输属性关系，在这些方法上，对DSDNA和DSDNA的许多MD模拟构型进行了广泛的AB-INITIO计算，并与两个不同的互嵌件剂，乙醇和daunomomycin进行了插入。由于在药物插入后，由于与插入位点相邻的DNA碱基对局部放松，DNA电导在药物插入后增加一个数量级，从而导致配体-DNA复合物近纤维能量区域的密度变化。我们的研究表明，介导器可用于增强/调整DNA电导，这为其在纳米电子中的潜在应用打开了新的可能性。
In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio calculations are performed on numerous MD-simulated configurations of dsDNA and dsDNA intercalated with two different intercalators, ethidium and daunomycin. DNA conductance is found to increase by one order of magnitude upon drug intercalation due to the local unwinding of the DNA base pairs adjacent to the intercalated sites which leads to modifications of the density-of-states in the near-Fermi energy region of the ligand-DNA complex. Our study suggests that the intercalators can be used to enhance/tune the DNA conductance which opens new possibilities for their potential applications in nanoelectronics.
