Hydrodynamic Properties of Wormlike Macromolecules: Monte Carlo Simulation and Global Analysis of Experimental Data
Hydrodynamic Properties of Wormlike Macromolecules: Monte Carlo Simulation and Global Analysis of Experimental Data
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DOI：
10.1021/ma102697q
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发表时间：
2011-07-26
期刊：
影响因子：
5.5
通讯作者：
Garcia de la Torre, J.
中科院分区：
文献类型：
--
作者：
Amoros, D.;Ortega, A.;Garcia de la Torre, J.
一个Monte Carlo模拟，再加上珠模型的流体动力学计算，已被用来预测流体动力学系数和其他解决方案的性能，蠕虫状的大分子，涵盖了整个范围的蠕虫状模型，从短圆柱体非常长，完全灵活的链，最终包括排除体积效应。结果已被实施在一个计算工具，多HYDFIT，它执行的结构参数的测定从一组实验数据的各种性质的多个样品具有不同的分子量。双链DNA的实验数据的分析表明，多HYDFIT处理，与我们的模拟结果，预测的各种解决方案的性质的DNA在一个非常宽的范围内的大小，从8到200 000个碱基对，产生的值的参数，同意与双螺旋。该方案也适用于其他合成和生物大分子，如非常刚性的三螺旋的Daphyllan多糖或非常柔性的聚（异丁烯）聚合物，后者再次涵盖了非常广泛的范围，包括相当短的低聚物。
A Monte Carlo simulation, coupled with bead-model hydrodynamic calculation, has been employed to predict hydrodynamic coefficients and other solution properties, of wormlike macromolecules, covering the full range of the wormlike model, from short cylinders to very long, fully flexible chains, eventually including excluded-volume effects. The results have been implemented in a computational tool, Multi-HYDFIT, which performs the determination of the structural parameters from a set of experimental data of various properties for multiple samples with varying molecular weight. An analysis of experimental data of double-stranded DNA demonstrates that the Multi-HYDFIT treatment, with our simulation results, predicts the various solution properties of DNA in an extremely-wide range of sizes, from 8 to 200 000 base pairs, yielding values of the parameters that agree with those of the double helix. The scheme is also applied to other synthetic and biological macromolecules, like the very stiff, triple-helical schizophyllan polysaccharide or the very flexible poly(isobutylene) polymer, the latter covering again an extremely wide range that includes quite short oligomers.