Figure2gss

Solute-solvent distribution function (gss) for all residues and water (cyan) or gallic acid (red). Molecular view at three stages of simulation,<br>initial, 50 ns and last frame, showing the increase of phenol concentration at ~1.7 Å and ~2.5 Å for all peptide. The H-bonds were calculated for water and<br>gallic acid with STa. <br>

针对所有残基与水（以青色标注）或没食子酸（以红色标注）的溶质-溶剂分布函数（Solute-solvent distribution function，gss）。模拟三个阶段的分子视图，分别为初始时刻、50纳秒时以及最终帧，结果显示所有肽段在约1.7埃与约2.5埃位置处的苯酚浓度均有所提升。氢键采用STa方法针对水与没食子酸完成了计算。