REFINEMENT OF PREDICTED PROTEIN STRUCTURES

我正在从事从头算蛋白质结构预测的工作 小蛋白质(100个氨基酸)，如POU1和绒毛蛋白 头盔。我正在使用分子动力学来进行高分辨率 构象取样寻找我们所研究的天然结构 希望在全球范围内我们的力场最小。当前的方法 用于整体折叠预测在原子上缺乏足够的细节 这一水平将使结构预测具有显著的 在药物设计等领域的实际应用。的资源 计算机图形实验室提供了宝贵的工具，使我能够 以便更好地分析和可视化我的数据。

I am working on the ab initio protein structure prediction of small proteins (<100 amino acids), such as POU1 and the villin headpiece. I am using molecular dynamics to perform high resolution conformational sampling in search of the native structure which we hope to be at the global minimum of our force field. Current methods used for overall fold prediction lack sufficient detail at the atomic level that will allow structure prediction to have significant practical application in areas such as drug design. The resources of the Computer Graphics Laboratory provide valuable tools to enable me to better analyze and visualize my data.