涨落耗散关系中的相互关系影响过障动力学。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2025-02-07 DOI:10.1063/5.0246295
Niklas Wolf, Viktor Klippenstein, Nico F A van der Vegt
{"title":"涨落耗散关系中的相互关系影响过障动力学。","authors":"Niklas Wolf, Viktor Klippenstein, Nico F A van der Vegt","doi":"10.1063/5.0246295","DOIUrl":null,"url":null,"abstract":"<p><p>The Generalized Langevin Equation has been successfully used to model and understand the conformational dynamics of molecules in solution. However, recent works have demonstrated that, in these kinds of applications, the usual fluctuation-dissipation relation connecting the statistics of the random force to the memory kernel could contain a cross-correlation term. In this work, we systematically explore the origins of this cross-correlation term and argue that it plays a role, particularly in the folding dynamics of biopolymers. Finally, we propose an approximation for the cross-correlation term within the usual fluctuation-dissipation relation.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 5","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cross-correlations in the fluctuation-dissipation relation influence barrier-crossing dynamics.\",\"authors\":\"Niklas Wolf, Viktor Klippenstein, Nico F A van der Vegt\",\"doi\":\"10.1063/5.0246295\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The Generalized Langevin Equation has been successfully used to model and understand the conformational dynamics of molecules in solution. However, recent works have demonstrated that, in these kinds of applications, the usual fluctuation-dissipation relation connecting the statistics of the random force to the memory kernel could contain a cross-correlation term. In this work, we systematically explore the origins of this cross-correlation term and argue that it plays a role, particularly in the folding dynamics of biopolymers. Finally, we propose an approximation for the cross-correlation term within the usual fluctuation-dissipation relation.</p>\",\"PeriodicalId\":15313,\"journal\":{\"name\":\"Journal of Chemical Physics\",\"volume\":\"162 5\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-02-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0246295\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0246295","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

广义朗之万方程已被成功地用于模拟和理解溶液中分子的构象动力学。然而,最近的研究表明,在这类应用中,将随机力的统计量与记忆核连接起来的通常的波动-耗散关系可能包含一个互相关项。在这项工作中,我们系统地探索了这个相互关联术语的起源,并认为它起着一定的作用,特别是在生物聚合物的折叠动力学中。最后,我们对通常的波动-耗散关系中的互相关项提出了一个近似。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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
Cross-correlations in the fluctuation-dissipation relation influence barrier-crossing dynamics.

The Generalized Langevin Equation has been successfully used to model and understand the conformational dynamics of molecules in solution. However, recent works have demonstrated that, in these kinds of applications, the usual fluctuation-dissipation relation connecting the statistics of the random force to the memory kernel could contain a cross-correlation term. In this work, we systematically explore the origins of this cross-correlation term and argue that it plays a role, particularly in the folding dynamics of biopolymers. Finally, we propose an approximation for the cross-correlation term within the usual fluctuation-dissipation relation.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
期刊最新文献
Field-driven ion pairing dynamics in concentrated electrolytes. A missing oxidation node in chlorine-sulfur chemical networks: Accurate spectroscopic signatures of Cl2S2O isomers. Defect engineering for enhanced stability and spontaneous polarization in rhombohedral HfO2: First-principles insights. Isomer-resolved IR-VUV-MATI spectroscopy of cis-3-penten-1-yne: Adiabatic ionization energy and vibronic structure. Noncovalent copper oxide framework on Cu(111) with open honeycomb structure.
×
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