The carbon nanotube (CNT)-based target-specific delivery of drugs, or other molecular cargo, has emerged as one of the most promising biomedical applications of nanotechnology. To achieve efficient CNT-based drug delivery, the interactions between the drug, CNT and biomolecular target need to be properly optimized. Recent advances in the computer-aided molecular design tools, in particular molecular dynamics (MD) simulation studies, offer an appropriate low-cost approach for such optimization. This review highlights the various potential MD approaches for the simulation of CNT interactions with cell membranes while emphasizing various methods of cellular internalization and toxicities of CNTs to build new strategies for designing rational CNT-based targeted drug delivery to circumvent the limitations associated with the various clinically available nonspecific therapeutic agents.

基于碳纳米管（CNT）的药物或其他分子货物的靶标特异性递送已成为纳米技术最有前途的生物医学应用之一。为了实现有效的基于CNT的药物输送，需要适当优化药物，CNT和生物分子靶标之间的相互作用。计算机辅助分子设计工具的最新进展，尤其是分子动力学（MD）模拟研究，为这种优化提供了一种合适的低成本方法。