Department of Chemistry, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune 411008, Maharashtra, India.
Department of Chemistry, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune 411008, Maharashtra, India.
Biophys Chem. 2020 Nov;266:106437. doi: 10.1016/j.bpc.2020.106437. Epub 2020 Jul 24.
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.
我们使用粗粒化分子动力学模拟来研究溶液中的单链二嵌段聚电解质。我们分析了链的构象性质和反离子的定位随电荷分数、主链刚度、Bjerrum 长度和反离子价的变化。排斥体积效应和带电残基之间的静电相互作用之间的相互作用导致了嵌段聚电解质结构的变化。我们的计算结果表明，改变这些系统特性会产生重要的影响，并且可以成为调节嵌段聚电解质构象性质的有效机制。
