Understanding the specifics of interaction between protein and nanomaterial is crucial for designing efficient, safe, and selective nanoplatforms, such as biosensor or nanocarrier systems. Routing experimental screening for the most suitable complementary pair of biomolecule and nanomaterial used in such nanoplatforms might be a resource-intensive task. While a variety of computational tools is available for pre-screening libraries of small drug molecules interacting with proteins, options for high-throughput screening of protein libraries for binding affinities to new and existing nanomaterials are limited. In the current work, we present the results of a systematic computational study of protein interaction with zero-valent silver nanoparticles using a multiscale approach. A variety of blood plasma and dietary proteins, namely, bovine and human serum albumins, bovine and human hemoglobin, papain, bromelain, lysozyme, and bovine lactoferrin, were examined. Selected combinations of nanomaterial and proteins can serve as a starting model for developing noble metal-based nanocarriers and biosensors. The computed binding (adsorption) characteristics for selected proteins were validated by experimental data reported in the literature. An advanced in silico nano-QSAR/QSPR interfacial descriptor 〖log⁡P〗^NM was also introduced to characterize the relative hydrophobicity/hydrophilicity of the nanomaterial.

中文翻译：

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零价银纳米粒子的生物纳米相互作用的多尺度建模。

了解蛋白质和纳米材料之间相互作用的细节对于设计高效、安全和选择性的纳米平台（例如生物传感器或纳米载体系统）至关重要。对用于此类纳米平台的最合适的生物分子和纳米材料互补对进行路由实验筛选可能是一项资源密集型任务。虽然有多种计算工具可用于预筛选与蛋白质相互作用的小药物分子库，但用于高通量筛选蛋白质库以结合新的和现有的纳米材料的选择是有限的。在目前的工作中，我们使用多尺度方法展示了蛋白质与零价银纳米粒子相互作用的系统计算研究的结果。各种血浆和膳食蛋白质，即，检测了牛和人血清白蛋白、牛和人血红蛋白、木瓜蛋白酶、菠萝蛋白酶、溶菌酶和牛乳铁蛋白。纳米材料和蛋白质的选定组合可以作为开发基于贵金属的纳米载体和生物传感器的起始模型。所选蛋白质的计算结合（吸附）特性通过文献中报告的实验数据进行验证。还引入了先进的硅纳米 QSAR/QSPR 界面描述符 〖log⁡P〗^NM 来表征纳米材料的相对疏水性/亲水性。所选蛋白质的计算结合（吸附）特性通过文献中报告的实验数据进行验证。还引入了先进的硅纳米 QSAR/QSPR 界面描述符 〖log⁡P〗^NM 来表征纳米材料的相对疏水性/亲水性。所选蛋白质的计算结合（吸附）特性通过文献中报告的实验数据进行验证。还引入了先进的硅纳米 QSAR/QSPR 界面描述符 〖log⁡P〗^NM 来表征纳米材料的相对疏水性/亲水性。