Exploring Protein-Nanoparticle Interactions with Coarse-Grained Protein Folding Models.

ABSTRACT: Understanding the fundamental biophysics behind protein-nanoparticle (NP) interactions is essential for the design and engineering bio-NP systems. The authors describe the development of a coarse-grained protein-NP model that utilizes a structure centric protein model. A key feature of the protein-NP model is the quantitative inclusion of the hydrophobic character of residues in the protein and their interactions with the NP surface. In addition, the curvature of the NP is taken into account, capturing the protein behavior on NPs of different size. The authors evaluate this model by comparison with experimental results for structure and adsorption of a model protein interacting with an NP. It is demonstrated that the simulation results recapitulate the structure of the small α/β protein GB

SUBMITTER: Wei S 

PROVIDER: S-EPMC5551056 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature