Theoretical Studies of Protein Folding

9513167 Scheraga这项工作是对蛋白质折叠问题的三部分攻击。 首先，将阐明问题的统计力学。 简化的蛋白质晶格模型（具有现实但易于计算的程序）将用于提供基本的统计力学洞察蛋白质折叠问题。 熵抽样蒙特卡罗方法（增强的构象偏置链再生过程和跳跃行走方法）被用来确定的状态密度的蛋白质，从其中的构象和折叠相关的属性减少。 该方法正在扩展到离格处理。 第二，为了能够使用能量作为标准来区分多维能量表面中的全局最小值与其他局部最小值（所谓的多重最小值问题），正在开发一种新的力场。 第三，多重最小值问题被扩散方程方法克服。 这种理论方法将提供对蛋白质折叠性质的基本理解。 这个问题目前处于蛋白质研究的前沿。 获得的基本理解将适用于生物技术行业。 最后，这种方法将提供培训的研究人员进行这项研究，也为几个研究生与这些研究人员一起工作。 ***

9513167 Scheraga This work is a three-part attack on the protein folding problem. First, the statistical mechanics of the problem will be elucidated. Simplified lattice models of proteins (with realistic but easily computable procedures) will be used to provide fundamental statistical mechanical insight into the protein folding problem. The Entropy Sampling Monte Carlo method (augmented by a conformational-biased chain regrowth procedure and a jump-walking method) is used to determine the density of states of the protein, from which the properties related to conformation and folding are reduced. The method is being extended to an off-lattice treatment. Second, in order to be able to use energy as a criterion to distinguish the global minimum from other local minima in the multidimensional energy surface (the so-called multiple-minima problem), a new force field is being developed. Third, the multiple-minima problem is being surmounted by the diffusion equation method. %%% This theoretical approach will provide the basic understanding of the folding properties of protein. This problem is currently at the frontier of protein research. The basic understanding to be acquired will be applicable to the biotechnology industry. Finally, this approach will provide training for the research associates carrying out this research, and also for several graduate students working together with these research associates. ***