Binding of Proteins to Copolymers of varying Charges and Hydrophobicity: A Molecular Mechanism and Computational Strategies

Nanoparticles made of cross-linked copolymers can be tuned during their synthesis to display a variety of binding sites on their surface. If carefully engineered, a binding sites can selectively adsorb one type of protein only. When this is the case, the nanoparticles behave as the analogue of an antibody and can be used for diagnostic in case the bound proteins is a known biomarker associated to a certain disease. In this paper, we use a combination of coarse-grained Molecular Dynamics, statistical mechanical theory and experiments to study how different properties of the co-polymer, for example, the length of the different blocks, or the amount of charge, can change the binding of vimentin, a protein used as a biomarker for metastatic cancers.

Authors: Xiao Xu, Tong Zhang, Stefano Angioletti-Uberti and Yongqin Lv