Uludağ Hasan, Tang Tian
Department of Chemical and Materials Engineering, Faculty of Engineering, University of Alberta, Edmonton, Canada.
Department of Biomedical Engineering, Faculty of Medicine & Dentistry, University of Alberta, Edmonton, Canada.
Biomater Biosyst. 2021 Feb 24;2:100014. doi: 10.1016/j.bbiosy.2021.100014. eCollection 2021 Jun.
Molecular Dynamics (MD) simulations can provide a glimpse of complex atomistic and molecular events at the interface of biomaterials and biosystems. Gene therapy efforts that deploy biomaterial mediated delivery of nucleic acids could benefit immensely from such MD simulations. These efforts most commonly employ supramolecular assembly whose structure is highly dynamic and influential in the final outcomes. By careful analysis of the behavior of constituting elements, one can visualize the assembly as it makes its way though biosystems. We highlight the beneficial information to be gained from MD studies in this short perspective and outline a vision for future activity in the field.
分子动力学（MD）模拟能够让人一窥生物材料与生物系统界面处复杂的原子和分子事件。利用生物材料介导核酸递送的基因治疗工作可能会从这类MD模拟中受益匪浅。这些工作最常采用超分子组装，其结构高度动态且对最终结果有重要影响。通过仔细分析构成要素的行为，人们可以可视化超分子组装在生物系统中的行进过程。在这个简短的观点中，我们强调了从MD研究中可获得的有益信息，并概述了该领域未来活动的愿景。
