Poly-L-Arginine Molecule Properties in Simple Electrolytes: Molecular Dynamic Modeling and Experiments.
Poly-L-Arginine Molecule Properties in Simple Electrolytes: Molecular Dynamic Modeling and Experiments.
复制标题
简单电解质中的聚l -精氨酸分子特性：分子动力学建模和实验。
DOI：
10.3390/ijerph19063588
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发表时间：
2022-03-17
影响因子：
--
通讯作者：
Adamczyk Z
中科院分区：
文献类型：
--
作者：
Morga M;Batys P;Kosior D;Bonarek P;Adamczyk Z
采用分子动力学模拟和多种实验技术研究了聚-L-精氨酸（P-Arg）分子在NaCl溶液中的物理化学性质。首先，对分子构象、单体长度和链直径进行了理论计算。这些结果被用来解释实验数据，其中包括分子的二级结构，扩散系数，流体动力学直径和在不同的离子强度和pH值确定的电泳迁移率。利用这些数据，确定了P-Arg分子的电动电荷和有效电离度。此外，稀P-Arg溶液的动态粘度测量能够确定分子特性粘度，其在10−5和0.15 M的离子强度下分别等于500和90。这证实了P-Arg分子假定扩展构象，并在低范围的离子强度接近细长体极限。实验数据也被用来确定分子长度和链直径，这与理论预测一致。利用这些结果，一个强大的方法来确定P-Arg样品的摩尔质量，流体动力学直径，回转半径和沉降系数的建议。
Physicochemical properties of poly-L-arginine (P-Arg) molecules in NaCl solutions were determined by molecular dynamics (MD) modeling and various experimental techniques. Primarily, the molecule conformations, the monomer length and the chain diameter were theoretically calculated. These results were used to interpret experimental data, which comprised the molecule secondary structure, the diffusion coefficient, the hydrodynamic diameter and the electrophoretic mobility determined at various ionic strengths and pHs. Using these data, the electrokinetic charge and the effective ionization degree of P-Arg molecules were determined. In addition, the dynamic viscosity measurements for dilute P-Arg solutions enabledto determine the molecule intrinsic viscosity, which was equal to 500 and 90 for ionic strength of 10−5 and 0.15 M, respectively. This confirmed that P-Arg molecules assumed extended conformations and approached the slender body limit at the low range of ionic strength. The experimental data were also used to determine the molecule length and the chain diameter, which agreed with theoretical predictions. Exploiting these results, a robust method for determining the molar mass of P-Arg samples, the hydrodynamic diameter, the radius of gyration and the sedimentation coefficient was proposed.
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