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介质无序对DNA解链的影响:一项蒙特卡洛研究

Influence of Media Disorder on DNA Melting: A Monte Carlo Study.

作者信息

Majumdar Debjyoti

机构信息

Alexandre Yersin Department of Solar Energy and Environmental Physics, Jacob Blaustein Institutes for Desert Research, Ben-Gurion University of the Negev, Sede Boqer Campus 84990, Israel.

出版信息

J Chem Theory Comput. 2025 Feb 25;21(4):2021-2029. doi: 10.1021/acs.jctc.4c01286. Epub 2025 Feb 4.

Abstract

We explore the melting of a lattice DNA in the presence of atmospheric disorder, which mimics the crowded environment inside the cell nucleus, using Monte Carlo simulations. The disorder is modeled by randomly retaining lattice sites with probability while diluting the rest, rendering them unavailable to the DNA. By varying the disorder over a wide range from = 1 (zero disorder) up to the percolation critical point = 0.3116, we show the melting temperature () to increase nearly linearly with disorder up to ≈ 0.6, while strong nonlinearity enters for ≲ 0.6. Associated changes in the bubble statistics have been investigated, showing a substantial change in the bubble size exponent at corresponding melting points for ≤ 0.5. Based on these findings, two distinct disorder regimes showing weak and strong effects on melting have been identified. For simulations, we use the pruned and enriched Rosenbluth method in conjunction with a depth-first implementation of the Leath algorithm to generate the underlying disorder.

摘要

我们使用蒙特卡罗模拟方法,研究了在存在大气无序的情况下晶格DNA的熔解过程,这种大气无序模拟了细胞核内的拥挤环境。无序情况通过以概率随机保留晶格位点,同时稀释其余位点来建模,使其余位点对DNA不可用。通过在从 = 1(零无序)到渗流临界点 = 0.3116的广泛范围内改变无序程度,我们发现熔解温度()在无序程度达到约0.6之前几乎呈线性增加,而在 ≲ 0.6时出现强烈的非线性。我们还研究了气泡统计量的相关变化,结果表明在 ≤ 0.5时,相应熔点处的气泡尺寸指数发生了显著变化。基于这些发现,我们确定了两种对熔解表现出弱效应和强效应的不同无序状态。在模拟中,我们使用修剪和富集的罗森布鲁斯方法,并结合深度优先实现的利思算法来生成潜在的无序情况。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d955/11866751/60ce8f7a6823/ct4c01286_0001.jpg

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