Postdoctoral Research Fellowship in Biological Informatics for FY-2000

本行动资助2000年美国国家科学基金会生物信息学博士后研究奖学金。该研究和培训计划是在分子生物物理学领域，题为“使用环寡肽核磁共振数据数据库进行蛋白质结构预测的算法/模型的系统评估”。虽然存在许多用于模拟蛋白质折叠的计算算法和模型，但对其准确性和效率的统计度量有明显的需求。本项目建立了环寡肽的核磁共振数据数据库。这些蛋白质足够小，可以在计算上处理，但保留了蛋白质结构的关键特征，因此可以分析分子间和分子内的力，以及用于识别稳定构象的采样算法。算法的准确性已通过本研究验证，然后用于预测以前未表征的环状肽的结构。

This action funds an NSF Postdoctoral Research Fellowship in Biological Informatics for 2000.The research and training plan is in the area of Molecular Biophysics and is entitled "Systematic Evaluation of Algorithms/Models for Protein Structure Prediction Using a Database of Cyclic Oligopeptide NMR Data". While many computational algorithms and models exist for simulation of protein folding, there is a distinct need for statistical measures of their accuracy and efficiency. This project assembles a database of Nuclear Magnetic Resonance (NMR) data of cyclic oligopeptides. These are proteins which are small enough to be computationally tractable but retain key features of protein structure and thus allow analysis of intermolecular and intramolecular forces as well as sampling algorithms for identifying stable conformations. Algorithms whose accuracy have been validated through this research are then employed to predict the structure of previously uncharacterized cyclic peptides.