MODELING ENZYME STRUCTURE AND FUNCTION

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我目前的研究和未来的研究计划围绕着推进计算方法并应用它们来更好地理解计算结构生物学中的两个关键主题：酶反应中速度加速的来源和根据蛋白质的初级序列预测蛋白质结构。理论和计算机模拟的进步，特别是通过使用量子/经典势能函数，为酶催化的许多来源提供了新的见解(Science，2003,303：186-195)。信息论、基于知识的能量函数和精化方法的进步为构建先进的蛋白质结构预测工具提供了基础(Science，2001,294：93-96)。然而，生物医学研究界仍然迫切需要使这些方法更准确、更普遍适用。改进这些方法将对结构-功能关系和疾病预防和治疗新策略的发展具有重要意义。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. My current research and future research plans revolve around advancing computational methods and applying them to better understand two key subjects in computational structural biology; the source of rate accelerations in enzymatic reactions and the prediction of protein structure from its primary sequence. Advances in theory and computer simulations; particularly through the use of hybrid Quantum/Classical potential energy functions, are providing new insights into the many sources of enzyme catalysis (Science, 2003, 303:186-195). Advances in information theory, knowledge-based energy functions and refinement methods are providing the basis to construct advanced tools for protein structure prediction (Science, 2001, 294:93-96). Yet there is still a critical need in the biomedical research community to make these methods more accurate and more generally applicable. Improving these methods will have great relevance to structure-function relationships and the development of new strategies for the prevention and treatment of disease.