Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding

非凸能量函数的全局最小化：分子构象和蛋白质折叠

• 批准号: 9505919
• 负责人: Panos Pardalos
• 金额: $ 6.17万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-04-01 至 1998-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9505919&HistoricalAwards=false
• 关键词: Global; Minimization; Nonconvex; Energy; Functions

The objective of the proposed research is the study of the design, analysis, and implementation of algorithms for computing the global minima of a class of nonconvex energy functions. One of the most significant and challenging problems in molecular biophysics and biochemistry is that of computing the native 3-dimensional conformation (folded state) of a globular protein given its amino acid sequence, possibly in the presence of additional agents (e.g. drugs). The minimization of potential energy functions plays an important role in the determination of ground states or stable states of certain classes of molecular clusters and proteins. Since, in almost all the cases, the potential energy function is nonconvex and therefore has been made; the primary impediment is the lack of adequate global minimization methods for these large-dimensionality problems. Our research will focus on: (a) determination of suitable energy functions that can reliably model protein behaviour and (b) global optimization methods that can find global minima of nonconvex energy functions given the many degrees of freedom available to protein structures.

拟议研究的目的是研究用于计算一类非凸能函数的全球最小值的算法的设计，分析和实施。 分子生物物理学和生物化学中最重要，最具挑战性的问题之一是，鉴于其氨基酸序列，可能在其他药物（例如药物）的情况下计算球状蛋白的天然3维构象（折叠状态）。 势能功能的最小化在确定某些类别的分子簇和蛋白质的基态或稳定状态中起着重要作用。 由于在几乎所有情况下，势能函数都是非凸的，因此已被制成； 主要障碍是缺乏适当的全球最小化方法来解决这些大差异问题。 我们的研究将重点介绍：（a）确定可以可靠地模拟蛋白质行为的合适能量函数，以及（b）鉴于蛋白质结构可用的许多自由度，可以找到可以找到非凸能函数的全局最小值的全球优化方法。