Wako-Saito-Munoz-Eaton β-发夹模型的解析配分函数零点
Analytic Partition Function Zeros of the Wako-Saito-Munoz-Eaton beta-hairpin Model
摘要：
对一类简单的β-发夹结构，得到了Wako-Saito-Munoz-Eaton模型态密度的解析表达式.在对自然接触结构和局部熵值作一定的简化假设下，得到了配分函数零点的解析表达式。零点均匀分布在一个圆上，表现出一阶折叠过渡的性质。在发夹的中心区域引入疏水核心后，零被示出均匀地分布在两个同心圆上，对应于疏水塌陷和向完全折叠构象的过渡。的分布上的疏水核心的位置的零的依赖性，示出有一个明确的物理解释。精确的配分函数零的发夹与一个更复杂的结构的天然接触，链球菌蛋白G B1的16个C-末端残基，也进行了数值计算，其位点也被证明是密切近似的同心圆。
英文摘要：
An analytic formula for the density of states of Wako-Saito-Munoz-Eaton model, for a simple class of beta-hairpins, is obtained. Under certain simplifying assumptions on the structure of the native contacts and the values of local entropy, the partition function zeros are also obtained in analytic forms. The zeros are uniformly distributed on a circle, exhibiting a first-order-like nature of the folding transition. After introducing hydrophobic core at the central region of the hairpin, the zeros are shown to distribute uniformly on two concentric circles corresponding to the hydrophobic collapse and the transition to the fully folded conformations. The dependence of the distribution of the zeros on the position of the hydrophobic core, is shown to have a clear physical interpretation. The exact partition function zeros for a hairpin with a more complex structure of native contacts, the 16 C-terminal residues of streptococcal protein G B1, are also numerically computed, and their loci are also shown to be closely approximated by concentric circles.
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