功能化纳米管（NTs）、纳米片、纳米棒和多孔有机金属支架是潜在的体内癌症治疗载体。通过这些载体进行精确的输送，取决于诸如疏水性、荷载容量、体/表面吸附、宿主基质内分子的取向、结合以及非键合相互作用等因素。在这里，我们总结了模拟技术的进展，这些技术在初始几何优化以及对封装药物分子的装载和卸载行为的评估方面非常有价值。计算方法广泛涉及使用量子力学和经典力学研究分子性质的行为。将理论过程与实验技术结合，如X射线晶体学、核磁共振光谱和生物测定，可以更全面地了解生物分子的结构和功能。这种综合方法在药物发现、酶设计和复杂生物过程的研究中取得了许多突破。本简要综述概述了之前对不同长宽比的纳米载体与抗癌药物分子相互作用的调查中描述的结果和挑战。© 2023 Elsevier B.V. 代表计算和结构生物技术研究网络发布。

Functionalized nanotubes (NTs), nanosheets, nanorods, and porous organometallic scaffolds are potential in vivo carriers for cancer therapeutics. Precise delivery through these agents depends on factors like hydrophobicity, payload capacity, bulk/surface adsorption, orientation of molecules inside the host matrix, bonding, and nonbonding interactions. Herein, we summarize advances in simulation techniques, which are extremely valuable in initial geometry optimization and evaluation of the loading and unloading behavior of encapsulated drug molecules. Computational methods broadly involve the use of quantum and classical mechanics for studying the behavior of molecular properties. Combining theoretical processes with experimental techniques, such as X-ray crystallography, NMR spectroscopy, and bioassays, can provide a more comprehensive understanding of the structure and function of biological molecules. This integrated approach has led to numerous breakthroughs in drug discovery, enzyme design, and the study of complex biological processes. This short review provides an overview of results and challenges described from erstwhile investigations on the molecular interaction of anticancer drugs with nanocarriers of different aspect ratios.© 2023 Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.