SIMULATIONS OF BIOMOLECULES

所提出的研究的目的是使用计算方法， 提高对动力学和功能的理解， 生物分子 控制中的基本构象变化 蛋白质EFTu将通过正常模式分析和分子生物学方法进行研究。 动力学 全原子显式溶剂模拟溶菌酶和 结构相关的蛋白质将进行探索的起源 本土国家的动态和 行为 非连续分子动力学模拟 将使用简化的蛋白质模型来研究 能量表面和动力学参与折叠和展开。 到 更深入地了解酶催化， 沿反应路径的沿着平均力和反应动力学 将计算溶菌酶、木糖异构酶、锤头状核酶 和固氮酶。

The aim of the proposed research is to use computation methods to increase the understanding of the dynamics and function of biomolecules. The essential conformational change in the control protein EFTu will be studied by normal mode analysis and molecular dynamics. All-atom explicit solvent simulations of lysozyme and of structurally related proteins will be performed to explore the origin of the differences in the native state dynamics and in the unfolding behavior. Discontinuous molecular dynamics simulations with simplified protein models will be used to examine the full potential energy surface and dynamics involoved in folding and unfolding. To obtain a deeper understanding of enzyme catalysis, the potential of mean force along the reaction path and the dynamics of the reaction will be calculated for lysozyme, xylose isomerase, hammerhead ribozyme and nitrogenase.