Tuning the Globular Assembly of Hydrophobic/Hydrophilic Heteropolymer Sequences
Tuning the Globular Assembly of Hydrophobic/Hydrophilic Heteropolymer Sequences
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DOI：
10.1021/jp907398r
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发表时间：
2009-10-29
影响因子：
3.3
通讯作者：
Ashbaugh, Henry S.
中科院分区：
文献类型：
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作者：
Ashbaugh, Henry S.
我们提出了一种异质聚合物设计方案，以调整单体分布，稳定或破坏相对于随机测序的崩溃的球状构象。通过球形模板训练的聚合物序列被映射到一维类ising模型，并进行反蒙特卡罗模拟，以确定再现序列内相关性的单体之间的有效相互作用。利用这种有效相互作用产生的异聚合物序列定量地再现了线圈到球体的转变，并增加了模板序列中观察到的聚合物疏水性。通过潜在的结垢，聚合物坍塌所需的过渡疏水组分的范围扩大了2倍，从最小的17%到最大的32%。疏水和亲水单元沿主链存在中间偏析的序列有利于折叠构象，而单体整合有利于线圈。
We propose a heteropolymer design scheme, to tune monomer distributions that stabilize or destabilize the collapsed globular conformation relative to random sequencing. Polymer sequences trained via globular templating are mapped to a one-dimensional Ising-like model, and inverse Monte Carlo simulations are performed to determine an-effective interaction, between monomers that reproduces intrasequence correlations. Heteropolymer sequences generated using this effective interaction quantitatively reproduce the coil-to-globule transition with increasing polymer hydrophobicity observed for templated sequences. Through potential scaling, the range of transition hydrophobic fractions required to collapse the polymer opens up by a factor of 2, from a minimum fraction of 17% to a maximum of 32% for the longest polymers simulated. Collapsed conformations are favored by sequences in which there is intermediate segregation of hydrophobic and hydrophilic units along the backbone, while monomer integration favors coils.