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As a polycation with diverse applications in biomedical and environmental engineering, polyethylenimine (PEI) can be synthesized with varying degrees of branching, polymerization, and can exist in different protonation states. There have been some interests in molecular modeling of PEI at all-atom or coarse-grained (CG) levels, but present CG models are limited to linear PEIs. Here we present the methodology to systematically categorize bond lengths, bond angles and dihedral angles, which allows us to model branched PEIs. The CG model was developed under the Martini scheme based on eight ~600 Da PEIs, with four different degree of branching at two different protonation states. Comparison of the CG model with all-atom simulations shows good agreement for both local (distributions for bonded interactions) and global (end-to-end distance, radius of gyration) properties, with and without salt. Compatibility of the PEI model with other CG bio-molecules developed under the Martini scheme will allow for large-scale simulations of many PEI-enabled processes. © 2018 Wiley Periodicals, Inc.
This article was published in the following journal.
Name: Journal of computational chemistry
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