Search

Zwitterioniccarboxybetaine and sulfobetaine materials have shownan excellent ability to resist nonspecific protein adsorption. Itis desirable to obtain a better understanding of zwitterionicmaterials based on their molecular structures. This work aims to understandthe roles of charged groups in zwitterionic moieties and todesign new protein-resistant zwitterionic moieties beyond carboxybetaineand sulfobetaine. We conducted molecular simulations to studythe hydration, self-association, and protein interactions of 12 zwitterionicmoieties derived from three anionic groups (carboxylic, sulfonate,and sulfate) and four cationic groups (quaternary ammonium, tertiaryammonium, secondary ammonium, and primary ammonium). The partial chargesof atoms in these moieties were obtained from quantum chemical calculations.Hydration was studied by evaluating the hydration free energy of moietiesand the hydration structure and dynamics of the charged groups. Allzwitterionic moieties have strong hydration, but their structuraland dynamic properties depend on the types of cationic and anionicgroups involved. The self-association and protein interactions ofzwitterionic moieties also show relationships with the chargedgroups. Our simulation results indicate good protein-resistant abilityof several zwitterionic moieties, one of which has also beenshown by recent experiments. [ABSTRACT FROM AUTHOR]