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

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL Journal of Chemical Theory and Computation Pub Date : 2025-02-25 Epub Date: 2025-02-04 DOI:10.1021/acs.jctc.4c01286
Debjyoti Majumdar
{"title":"Influence of Media Disorder on DNA Melting: A Monte Carlo Study.","authors":"Debjyoti Majumdar","doi":"10.1021/acs.jctc.4c01286","DOIUrl":null,"url":null,"abstract":"<p><p>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 <i>p</i> while diluting the rest, rendering them unavailable to the DNA. By varying the disorder over a wide range from <i>p</i> = 1 (zero disorder) up to the percolation critical point <i>p</i><sub>c</sub> = 0.3116, we show the melting temperature (<i>T</i><sub>m</sub>) to increase nearly linearly with disorder up to <i>p</i> ≈ 0.6, while strong nonlinearity enters for <i>p</i> ≲ 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 <i>p</i> ≤ 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.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"2021-2029"},"PeriodicalIF":5.5000,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11866751/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.4c01286","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/4 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

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 p while diluting the rest, rendering them unavailable to the DNA. By varying the disorder over a wide range from p = 1 (zero disorder) up to the percolation critical point pc = 0.3116, we show the melting temperature (Tm) to increase nearly linearly with disorder up to p ≈ 0.6, while strong nonlinearity enters for p ≲ 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 p ≤ 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.

Abstract Image

Abstract Image

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
媒介紊乱对DNA融化的影响:蒙特卡洛研究。
我们探索在大气无序存在下晶格DNA的融化,它模仿细胞核内拥挤的环境,使用蒙特卡罗模拟。这种紊乱是通过随机保留概率为p的晶格位点来模拟的,同时稀释其余的晶格位点,使它们对DNA不可用。通过在p = 1(零无序)到渗流临界点pc = 0.3116的大范围内改变无序度,我们发现熔点温度(Tm)在p≈0.6时随无序度近似线性增加,而在p > 0.6时则进入强非线性。研究了气泡统计数据的相关变化,表明在p≤0.5时,相应熔点的气泡尺寸指数发生了实质性变化。基于这些发现,已经确定了两种不同的紊乱状态,它们对融化有弱影响和强影响。在模拟中,我们使用修剪和充实的Rosenbluth方法与Leath算法的深度优先实现相结合来生成潜在的无序。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
期刊最新文献
Issue Publication Information Issue Editorial Masthead Volume Dependence of Contact Angle in Nanodroplets: Interface Layering Contributions beyond the Standard Line Tension Decomposition of Molecular Charge and Spin Transfer Global Indexes into Atomic Group Contributions Escaping Vibrational Purgatory: Hybrid kMC/MD Algorithms for Atomistic Simulations of Slow Reaction Chemistry
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1