代谢动力学-伞形采样法研究吡喃糖的折叠自由能
Puckering Free Energy of Pyranoses Using a Combined Metadynamics-Umbrella Sampling Approach
摘要：
我们提出了一个组合的metadoptical-umbrella抽样调查的褶皱构象的吡喃糖描述使用gromos 45 a4力场的结果。Cremer-Pople puckering坐标的自由能景观已经计算了整个系列的α和β-己醛糖。我们发现，45 a4力场参数未能再现适当的自由能之间的差异椅子构象许多检查单糖。在半乳糖、甘露糖和阿洛糖的极端情况下，实验上不可检测的倒椅构象体变得甚至大量填充。在艾杜糖的情况下观察到相反的行为，艾杜糖是实验上已知的唯一一种在椅子和倒椅子之间显示平衡的己醛糖。我们建议修改gromos 45 a4参数集，这大大提高了符合起皱自由能的理论和实验估计的模拟结果。
英文摘要：
We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated for the whole series of alpha and beta aldohexoses. We show that the 45a4 force field parameters fail in reproducing proper free energy differences between chair conformers for many of the inspected monosaccharides. In the extreme cases of galactose, mannose and allose, the experimentally non-detectable inverted chair conformers become even substantially populated. The opposite behavior is observed in the case of idose, which is the only experimentally known aldohexose that shows equilibrium between chair and inverted chair. We suggest a modification to the gromos 45a4 parameter set, which improves considerably the accordance of simulation results with theoretical and experimental estimates of puckering free energies.
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