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}
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.
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.