论文标题
姜黄素分子在水中的聚类的结构方面。分子动力学计算机模拟研究
Structural aspects of the clustering of curcumin molecules in water. Molecular dynamics computer simulation study
论文作者
论文摘要
我们通过使用姜黄素烯醇构象异构体（J.Mol。Liq。，223，707，2016）和SPC-E水模型来探索水中姜黄素分子的聚类。为此，通过使用广泛的分子动力学计算机模拟研究了3000个水分子中2、4、8、12、16和20姜黄素分子的溶液。评估了姜黄素分子质量中心的径向分布，并分析了运行配位数。群集的形成时间被阐明。通过使用姜黄素分子元素的径向分布，方向描述，顺序参数和回旋半径来描述簇内分子的内部结构。评估了簇中溶质分子的自扩散系数。详细描述了簇周围的水物种的分布。对我们的发现与其他作者的计算机仿真结果进行了比较。讨论了将模型预测与实验观察相关联的可能性。
We explore clustering of curcumin molecules in water by using the OPLS-UA model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016) and the SPC-E water model. With this purpose, solutions of 2, 4, 8, 12, 16 and 20 curcumin molecules in 3000 water molecules are studied by using extensive molecular dynamics computer simulations. Radial distributions for the centers of mass of curcumin molecules are evaluated and the running coordination numbers are analyzed. The formation of clusters on time is elucidated. The internal structure of molecules within the cluster is described by using radial distributions of the elements of the curcumin molecule, the orientation descriptors, the order parameter and the radius of gyration. The self-diffusion coefficient of solute molecules in clusters is evaluated. The distribution of water species around clusters is described in detail. A comparison of our findings with computer simulation results of other authors is performed. A possibility to relate predictions of the model with experimental observations is discussed.
