Multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles.

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.