MOLECULAR DYNAMICS ANALYSIS TOOLS FOR COLLAGEN

胶原肽结构的分子动力学研究 产生了大量数据，需要检查特定的 例如螺旋线参数、平均二面角、 氢键模式。已经开发了许多工具来 筛选数据以半自动方式显示特定属性 时尚。 工具的输出包括角度的平均值和标准差， 二面角和线性时间的径向和笛卡尔时间图 氢键几何图形。在准备出版的过程中，一个 开发了一些新的工具来生成曲线图。 编写了两个MidasPlus代表，以便于分析 胶原蛋白分子动力学过程中的溶剂分布 模拟。

Molecular dynamics studies of the structure of collagen peptides yields a large volume of data that need to be examined for specific properties such as helical parameters, average dihedral angles, hydrogen bonding patterns. A number of tools have been developed to filter the data to present specific properties in a semi-automated fashion. Output of tools include averages and standard deviations of angles, radial and Cartesian time plots of dihedral angles and linear time plots of hydrogen bond geometries. In preparation for publication, a number of new tools were developed to generate plots. Two MidasPlus delegates were written to facilitate the analysis of solvent distribution about collagen during molecular dynamics simulation.