Multiscale Modeling of the Nano-Bio Interface

F. Ding
Clemson Unversity, US

Keywords: multiscale modeling, corona, vromen, surface chemistry


Upon entering physiological environments, nanomaterials readily absorb biomolecules onto their surfaces and assume the form of “bio-corona”s that dictate their biological identities. On the other hand, interactions with nanoparticles can also alter the structure, dynamics, and functions of biomolecules. Therefore, detailed understanding of bio-corona formation is essential for predicting the fate, transport, and toxicity of nanomaterials in living systems and for enabling the vast applications of nanomedicine. The major challenges in the computational modeling of nanoparticle bio-coronas include the large system size and the long timescales associated with corona formation. We combine multiscale molecular dynamics simulations with complementary experiments to characterize the structure and dynamics of bio-coronas on the nano-bio interface. We have applied this hybrid approach to study the formation of protein-silver nanoparticle corona [1-3], the Vromen effect of competitive binding [4], the effect of different surface chemistry on protein-nanoparticle interactions [5], and etc. With the continuous development of computational and experimental methodologies in characterizing the nano-bio interactions, we hope to more accurately evaluate the adverse or beneficial effects of engineered nanoparticles, which allows the design of more biocompatible nanomedicines or nanoproducts.