论文部分内容阅读
采用非格点珠簧球链模型,结合Monte Carlo方法,研究了半刚性高分子链受限于无限长圆柱体的构象性质.模拟结果表明:在圆柱体内表面附近具有吸附能的情况下,当弯曲能b由小到大变化时,发现半刚性高分子链由开始时的无规则被吸附在圆柱体内表面,到逐渐出现螺旋结构,最后伸展成类似棒状的结构.同时计算了不同弯曲能b时的半刚性高分子链的平均螺旋数N_t,平均每条链单体的螺旋百分比P_h和能量涨落.发现高分子链螺旋结构的形成与转变,不仅与圆柱体半径R的大小有关,还与弯曲能b的大小有关.研究结果能有助于加深对受限生物大分子构象的认识.
The non-lattice bead chain model and the Monte Carlo method are used to study the conformational properties of semi-rigid polymer chain constrained by an infinitely long cylinder. The simulation results show that in the case of adsorption energy near the inner surface of the cylinder, When the bending energy b changes from small to large, it is found that the semi-rigid polymer chains are adsorbed randomly on the inner surface of the cylinder from the beginning to the spiral structure and finally to a rod-like structure. Simultaneously, different bending energies b When the average number of spiral semi-rigid polymer chain N_t, the average of each chain monomer spiral percentage P_h and energy fluctuations found that the formation and transformation of the polymer chain helical structure, not only with the size of the radius of the cylinder R, but also Which is related to the size of bending energy b.The results of the study can help to deepen the understanding of the conformation of restricted biological macromolecules.