Division of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, AR 72079, USA.
Division of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, AR 72079, USA.
Food Chem Toxicol. 2018 Feb;112:495-506. doi: 10.1016/j.fct.2017.08.028. Epub 2017 Aug 24.
Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations.
纳米毒理学研究纳米材料的毒性，已广泛应用于生物医学研究中，以探索各种生物系统的毒性。通过体内和体外方法研究生物系统既昂贵又耗时。因此，计算毒理学作为一个多学科领域，利用计算能力和算法来研究生物系统的毒性，引起了科学家的关注。生物分子（如蛋白质和 DNA）的分子动力学（MD）模拟在计算毒理学中很受欢迎，可用于理解生物系统与化学物质之间的相互作用。在本文中，我们综述了 MD 模拟方法、MD 模拟的方案及其在毒性和纳米技术研究中的应用。我们还简要总结了一些用于执行 MD 模拟的流行软件工具。
