用于纳米颗粒毒理学的纳米材料的先进计算机表征
Advanced in silico characterization of nanomaterials for nanoparticle toxicology
摘要：
纳米材料具有广泛的潜在应用，因为它们的新特性相比，散装物质，但这些相同的属性可能代表一个未知的健康风险。实验性安全测试无法跟上新纳米颗粒的开发速度，而且时间长，成本高，往往阻碍了技术的发展。纳米信息学提供了体外和体内测试的经济替代方案，可能使纳米材料特性与其关键生物活性之间的定量关系成为可能。最近的研究工作表明，这些活动可以成功地预测从纳米粒子的物理化学特性，特别是那些相关的生物纳米界面，通过统计模型。在这项工作中，作为一个步骤，在硅片上预测的纳米材料的毒性，这些材料的先进的计算表征已被提出并应用于钛白纳米粒子。纳米粒子和生物纳米界面的特性计算使用系统的多尺度方法，仅依赖于纳米粒子的化学和结构的信息。
英文摘要：
Nanomaterials possess a wide range of potential applications due to their novel properties compared to bulk matter, but these same properties may represent an unknown risk to health. Experimental safety testing cannot keep pace with the rate at which new nanoparticles are developed and, being lengthy and expensive, often hinders the development of technology. An economic alternative to in vitro and in vivo testing is offered by nanoinformatics, potentially enabling the quantitative relation of the nanomaterial properties to their crucial biological activities. Recent research efforts have demonstrated that such activities can be successfully predicted from the physicochemical characteristics of nanoparticles, especially those related to the bionano interface, by means of statistical models. In this work, as a step towards in silico prediction of toxicity of nanomaterials, an advanced computational characterization of these materials has been proposed and applied to titanium dioxide nanoparticles. The characteristics of nanoparticles and bionano interface are computed using a systematic multiscale approach relying only on information on chemistry and structure of the nanoparticles.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
