Understanding interactions between biomolecules and two-dimensional nanomaterials using in silico microscopes

Chen, Serena H.; Bell, David R.; Luan, Binquan

doi:10.1016/j.addr.2022.114336

Understanding interactions between biomolecules and two-dimensional nanomaterials using in silico microscopes

Journal Article · Thu May 19 00:00:00 EDT 2022 · Advanced Drug Delivery Reviews

DOI:https://doi.org/10.1016/j.addr.2022.114336· OSTI ID:1871101

^[1]; Bell, David R. ^[2]; Luan, Binquan ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Frederick National Lab. for Cancer Research, Frederick, MD (United States)
IBM, Yorktown Heights, NY (United States). Thomas J. Watson Research Center

We report two-dimensional (2D) nanomaterials such as graphene are increasingly used in research and industry for various biomedical applications. Extensive experimental and theoretical studies have revealed that 2D nanomaterials are promising drug delivery vehicles, yet certain materials exhibit toxicity under biological conditions. So far, it is known that 2D nanomaterials possess strong adsorption propensities for biomolecules. To mitigate potential toxicity and retain favorable physical and chemical properties of 2D nanomaterials, it is necessary to explore the underlying mechanisms of interactions between biomolecules and nanomaterials for the subsequent design of biocompatible 2D nanomaterials for nanomedicine. The purpose of this review is to integrate experimental findings with theoretical observations and facilitate the study of 2D nanomaterial interaction with biomolecules at the molecular level. We discuss the current understanding and progress of 2D nanomaterial interaction with proteins, lipid membranes, and DNA based on molecular dynamics (MD) simulation. In this review, we focus on the 2D graphene nanosheet and briefly discuss other 2D nanomaterials. With the ever-growing computing power, we can image nanoscale processes using MD simulation that are otherwise not observable in experiment. We expect that molecular characterization of the complex behavior between 2D nanomaterials and biomolecules will help fulfill the goal of designing effective 2D nanomaterials as drug delivery platforms.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; National Institutes of Health (NIH)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1871101

Alternate ID(s):: OSTI ID: 1876667

Journal Information:: Advanced Drug Delivery Reviews, Journal Name: Advanced Drug Delivery Reviews Journal Issue: SI Vol. 186; ISSN 0169-409X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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