生物大分子自组织坍塌行为的研究

Study of collapse of biomolecules

目的研究生物分子链的自组织坍塌过程;探讨分子序列的组分、温度和链的柔性对生物分子自组织过程的影响。方法基于粗粒化分子动力学模拟方法,研究均匀分子链和非均匀分子链的自组织坍塌过程。结果发现链的非均匀性会使链的平衡结构产生微观网络结构,而链的柔性在很大程度上决定了链的整体构型。在链的刚性比较小的时候,均匀链和非均匀链都倾向于演化为团状结构。链的刚性比较大的时候,分子链演化为棒状和环状结构。发现在一定范围内温度对均匀链的平衡构型影响较小,而对非均匀链的平衡构型影响较大。结论建立的粗粒化模型对于研究生物大分子的自组织过程,以及结构和功能的关系提供了一个有力的工具和新的思路。

Objective To study the collapse of biomolecules, focusing on the effect of the composition of chain, temperature and stiffness on the chains self-assembly. Method A coarse grained molecular dynamics method is adopted to simulate the collapse of the biomolecules with two kinds of sequence composition. Results We find that the inhomogeneity can induce network-like microstructures in the equilibrium structure of chain. And the stiffness of chain determines the global structure of chains. When the chain is soft, both homogeneous and inhomogeneous chains collapse to globular structure; however, when the chain is stiff, the chains evolve to rod-like or toroidal structure. We also find that the inhomogeneous chain is more sensitive to temperature change in comparison with the homogeneous chain. Conclusions This study will help understand the mechanisms of self-assembly and relationship between function and structure of biomolecules.