Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany.
Department of Physics Engineering, Faculty of Engineering, Ankara University, Tandogan, 06100 Ankara, Turkey.
Phys Rev E. 2017 Dec;96(6-1):062504. doi: 10.1103/PhysRevE.96.062504. Epub 2017 Dec 26.
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data over a wide range of sphere radius and temperature, we have constructed entire phase diagrams both for nongrafted and end-grafted polymers. For the identification of the conformational phases, we have calculated several energetic and structural observables such as gyration tensor based shape parameters and their fluctuations by canonical statistical analysis. Despite the simplicity of our model, it qualitatively represents in the considered parameter range real systems that are studied in experiments. The work discussed here could have experimental implications from protein-ligand interactions to designing nanosmart materials.
通过多正则蒙特卡罗计算机模拟研究了粗粒化有限聚合物链在有吸引力的球形表面附近的构象行为。通过对广泛的球半径和温度范围内的正则平衡数据的详细分析，我们构建了非接枝和端接枝聚合物的完整相图。为了识别构象相，我们通过正则统计分析计算了几个能量和结构可观测量，例如基于回转张量的形状参数及其波动。尽管我们的模型很简单，但它在考虑的参数范围内定性地表示了实验中研究的真实系统。这里讨论的工作可能对从蛋白质-配体相互作用到设计纳米智能材料的实验具有影响。
