Coarse-grained molecular dynamics simulations study of the conformational properties of single polyelectrolyte diblock copolymers

M Samanta and S Chaudhury, BIOPHYSICAL CHEMISTRY, 266, 106437 (2020).

DOI: 10.1016/j.bpc.2020.106437

We use coarse-grained molecular dynamics simulations to study a single di block polyelectrolyte chain in solution. We analyze the conformational properties of the chain and localization of counterions as a function of the charge fraction, backbone stiffness, Bjerrum length, and counterion valence. The interplay between the excluded- volume effects and the electrostatic interactions among charged residues leads to variation in block-polyelectrolyte architecture. Our computational findings indicate that varying such system properties lead to nontrivial effects and can be a powerful mechanism to tune the conformational properties of block polyelectrolytes.

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