Through this authoritative report, an application of fragment molecular orbital (FMO) method on a functionalized carbon nanotube (CNT) has been proposed. A targeted anti-tumor nanodrug, based on CNT that converges towards cancerous cells, has been innovated in this regard. The anticancer drug cisplatin and the target selector arginine-aspartate-glycine acid (RGD) have been attached via poly ethylene glycol (PEG) on CNT. This nanodrug has been divided into 12 fragments including CNT as one of them. General atomic molecular electronic structure system (GAMESS), an ab initio package, has been used for calculations. The contributions of various fragments have been discussed in terms of inter-fragment interactions. Results indicate that the CNT shares the important role in stabilizing the different parts of its derivatives. In addition, this report proves CNT as a fragment for FMO method.

通过该权威报告，提出了将碎片分子轨道（FMO）方法应用于功能化碳纳米管（CNT）的应用。在这方面，已经创新了基于CNT的靶向抗肿瘤纳米药物，该纳米药物会聚到癌细胞中。通过聚乙二醇（PEG）将抗癌药顺铂和目标选择剂精氨酸-天冬氨酸-甘氨酸酸（RGD）连接到CNT上。该纳米药物已被分为12个片段，其中包括CNT。通用原子分子电子结构系统（GAMESS），从头开始包，已用于计算。关于片段间的相互作用，已经讨论了各种片段的贡献。结果表明，CNT在稳定其衍生物的不同部分方面起着重要作用。此外，该报告证明了CNT是FMO方法的一个片段。