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arXiv 2403.04060cond-mat.softcond-mat.stat-mech
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一种捕捉纽结构象特征的接触图方法

A contact map method to capture the features of knot conformations

Neda Abbasi Taklimi, Franco Ferrari, Marcin Radosław Piątek, Luca Tubiana

AI总结:

本研究提出一种结合Wang-Landau算法的接触图方法,通过隔室接触矩阵与颜色图可视化,可识别打结聚合物环及聚索烃在任意温度下的相态结构与相变重排特征。

摘要:

受染色体捕获技术最新进展的启发,本文提出一种研究具有拓扑约束的聚合物环系统结构组织的方法。为此,研究将系统划分为若干隔室,并给出了判定两个隔室是否接触的简单条件。随后,研究定义了一组接触矩阵$\bar T_{ab}$,用于统计模拟过程中,在给定能量或温度的构象下,隔室$a$与非相邻隔室$b$发生接触的次数。近年来,基于关联图的类似策略已被应用于打结聚合物的研究。本方法的优势在于与Wang-Landau算法(王-朗道算法)相结合,一旦计算出态密度,就可以生成任意温度下的接触矩阵,从而能够直观呈现聚合物系统发生的相变变化。接触矩阵中存储的打结聚合物及链环结构信息,是对数千亿个构象取平均的结果,并通过颜色图进行可视化。得到的颜色模式可用于识别所研究系统在任意温度下的主要结构特性。该方法被应用于检测打结聚合物环以及溶液中由四个环组成的环形聚索烃发生相变后的结构重排。研究表明,颜色图存在有限数量的模式,可明确对应这些系统的不同相态。颜色图还能带来新的认知,例如预测所研究聚合物在给定温度下构象中出现的尾端平均数量。

英文摘要:

Inspired by recent advances in the chromosome capture techniques, a method is proposed to study the structural organization of systems of polymers rings with topological constraints.To this purpose, the system is divided into compartments and a simple condition is provided in order to determine if two compartments are in contact or not. Next, a set of contact matrices $\bar T_{ab}$ is defined that count how many times during a simulation a compartment $a$ was found in contact with a non-contiguous compartment $b$ in conformations with a given energy or temperature. Similar strategies based on correlation maps have been applied to the study of knotted polymers in the recent past. The advantage of the present approach is that is coupled with the Wang-Landau algorithm. Once the density of states is computed, it is possible to generate the contact matrices at any temperature. This gives an immediate overview over the changes of phases that polymer systems undergo. The information on the structure of knotted polymers and links stored in the contact matrices is the result of averaging hundred of billions of conformations and visualized by means of colormaps. The obtained color patterns allow to identify the main properties of the structure of the system under investigation at any temperature. The method is applied to detect the structural rearrangements following the phase transitions of a knotted polymer ring and a circular polycatenane composed by four rings in a solution. It is shown that the colormaps have a finite number of patterns that can be clearly associated with the different phases of these systems. Colormaps also bring new knowledge, for instance predicting the average number of tails appearing in the conformations of the considered polymers at a given temperature.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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