Conformation of Amylose in Aqueous Solution: Small-Angle X-ray Scattering Measurements and Simulations
Conformation of Amylose in Aqueous Solution: Small-Angle X-ray Scattering Measurements and Simulations
复制标题
水溶液中直链淀粉的构象：小角 X 射线散射测量和模拟
DOI：
10.1021/jp992650z
复制
发表时间：
2000
影响因子：
3.3
通讯作者：
K. Kajiwara
中科院分区：
文献类型：
--
作者：
J. Shimada;H. Kaneko;T. Takada;and Shinichi Kitamura;K. Kajiwara
小角X-射线散射剖面直链淀粉片段（麦芽七糖）在水溶液中进行了观察和比较的分子动力学模拟和Monte Carlo模拟产生的链构象的合奏计算的理论配置文件。在没有明确考虑周围水分子的情况下，根据二糖构象能量图得到的Monte Carlo结果与实验结果令人满意地一致，只要有效介电常数设置为4。相反，使用Cff 91、Cff、Gromos、Glycam 93和Glycam 99力场进行的完全溶剂化分子动力学模拟的结果出乎意料地彼此不同。其中，Cff 91给出了最令人满意的协议与实验，但其他领域产生的构象，有些或高度扩展。还显示最近开发的Glycam 99是对Glycam 93的显著改进。有代表性的快照…
Small-angle X-ray scattering profiles for an amylose fragment (maltoheptaose) in aqueous solution were observed and compared with the theoretical profiles calculated for an ensemble of chain conformations generated by molecular dynamics simulations and Monte Carlo simulations. The Monte Carlo results based on the disaccharide conformation energy map obtained without explicitly considering surrounding water molecules were in satisfactory agreement with the experimental results, provided that the effective dielectric constant was set to four. In contrast, the results of the fully solvated molecular dynamics simulations performed using the Cff91, Cff, Gromos, Glycam93, and Glycam99 force-fields were unexpectedly different from each other. Among them, Cff91 gave most satisfactory agreement with experiment, but the other fields yielded conformations that were somewhat or highly extended. It was also shown that recently developed Glycam99 is a significant improvement over Glycam 93. The representative snapshots...