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Steady state behavior of a finite rodlike macromolecule in salt free solution

机译:有限棒状大分子在无盐溶液中的稳态行为

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Electrostatic potential is computed for a rodlike macromolecule in salt free solution by solving the Poisson-Boltzmann equation (PBE) using the finite element method (FEM). Afterwards, as a verification, our numerical results for a one dimensional PBE, which corresponds to a long macromolecule are compared with the existing analytical formula in salt free solution, and excellent agreement is found. As a macromolecule has a rodlike shape, a much more real case is considered, which leads to a two dimensional PBE. By comparing the solutions of one and two dimensional PBEs, we drew a conclusion that considering one dimensional PBE cannot describe accurately due to the large discrepancy between two aforementioned solutions. Moreover, by considering the number of elements as 24,832 and 76,800, a sufficient accuracy can be obtained for the cases of two and one dimensional solutions, respectively. The results of this work are related to some surfaces such as stiff fragments of DNA or actin filaments.
机译:通过使用有限元方法(FEM)求解Poisson-Boltzmann方程(PBE),可计算出无盐溶液中棒状高分子的静电势。然后,作为验证,我们将与一维大分子相对应的一维PBE的数值结果与无盐溶液中现有的分析公式进行了比较,并发现了极好的一致性。因为大分子具有棒状形状,所以考虑了更实际的情况,这导致了二维PBE。通过比较一维和二维PBE的解,我们得出一个结论,由于上述两个解决方案之间的巨大差异,考虑一维PBE无法准确描述。此外,通过将元素数考虑为24,832和76,800,分别对于二维和一维解的情况可以获得足够的精度。这项工作的结果与某些表面有关,例如DNA的硬片段或肌动蛋白丝。

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