Departmemt of Physics, Zhejiang University, Hangzhou, China.
J Phys Chem B. 2011 Dec 15;115(49):14333-40. doi: 10.1021/jp204722g. Epub 2011 Nov 10.
An off-lattice Monte Carlo method was used to study the conformational properties of semiflexible chains confined between two concentric cylinders. The conformations of confined semiflexible chains depend on the bending energy as well as the size of confinement, and the semiflexible chains with particular rigidities confined in the appropriate spaces can form helical structures under entropically driven. The inner cylinder plays a key role in the formation of helical conformations, whereas the outer cylinder affects the size of confinement. Furthermore, the helical structures keep fluctuating like a harmonic oscillation, and the clockwise or counterclockwise helical conformations will appear with the same possibility in the processes of relaxation-helix transitions. This study can help us understand the conformational behaviors of biological macromolecules in confined space.
采用无格蒙特卡罗方法研究了受限于两个同心圆柱之间的半柔性链的构象性质。受限半柔性链的构象取决于弯曲能以及受限的大小,并且在熵驱动下,在适当的空间中受限的具有特定刚性的半柔性链可以形成螺旋结构。内圆柱在螺旋构象的形成中起着关键作用,而外圆柱则影响受限的大小。此外,螺旋结构像简谐振动一样波动,并且在松弛-螺旋转变过程中,顺时针或逆时针螺旋构象以相同的可能性出现。这项研究可以帮助我们理解生物大分子在受限空间中的构象行为。