SIMULATIONS OF BIOMOLECULES

生物分子模拟

• 批准号: 6309539
• 负责人: Martin Karplus
• 金额: $ 2.43万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-12-01 至 2000-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6309539
• 关键词: biological products; biomedical resource; computers; enzymes; structural biology; technology /technique

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.

拟议研究的目的是使用计算方法来 增加对动态和功能的理解 生物分子。 控制的基本构象变化 蛋白EFTU将通过正常模式分析和分子研究 动力学。 全原子的溶剂酶和溶剂溶剂的明确溶剂模拟 将执行与结构相关的蛋白质以探索原点 本地国家动态和展开的差异 行为。 不连续的分子动力学模拟 简化的蛋白质模型将用于检查全部电位 能量表面和动力学涉及折叠和展开。 到 获得对酶催化的更深入的了解 沿反应路径的平均力和反应的动力学 将根据溶菌酶，木糖异构酶，锤头核酶计算 和氮酶。