{"title":"聚合物的堆积和抛射动力学:约束、聚合物刚度和活性的作用","authors":"Gokul Upadhyay, Rajeev Kapri, Anil Kumar Dasanna, Abhishek Chaudhuri","doi":"10.1002/adts.202500420","DOIUrl":null,"url":null,"abstract":"The translocation of biopolymers, such as DNA and proteins, across cellular or nuclear membranes is essential for numerous biological processes. The translocation dynamics are influenced by the properties of the polymers, such as polymer stiffness, and the geometry of the capsid. This study aims to investigate the impact of polymer stiffness, activity, and different capsid geometries on the packing and ejection dynamics of both passive and active polymers. Langevin dynamics simulations are employed for a systematic investigation. It is observed that flexible polymers exhibit packing times that are faster than those of their semi‐flexible counterparts. Interestingly, for large polymers compared to the capsid size, sphere facilitates faster packing, and unpacking compared to ellipsoid, mimicking the cell nucleus and suggesting a geometrical advantage for biopolymer translocation. In summary, it is observed that increasing activity accelerates both the packing and ejection processes for both flexible and semi‐flexible polymers. However, the effect is significantly more pronounced for semi‐flexible polymers, highlighting the crucial role of polymer flexibility in these dynamics. These findings deepen the understanding of the intricate interplay between polymer flexibility, capsid geometry, and activity, providing valuable insight into the dynamics of polymer packing and ejection processes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"20 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Packing and Ejection Dynamics of Polymers: Role of Confinement, Polymer Stiffness, and Activity\",\"authors\":\"Gokul Upadhyay, Rajeev Kapri, Anil Kumar Dasanna, Abhishek Chaudhuri\",\"doi\":\"10.1002/adts.202500420\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The translocation of biopolymers, such as DNA and proteins, across cellular or nuclear membranes is essential for numerous biological processes. The translocation dynamics are influenced by the properties of the polymers, such as polymer stiffness, and the geometry of the capsid. This study aims to investigate the impact of polymer stiffness, activity, and different capsid geometries on the packing and ejection dynamics of both passive and active polymers. Langevin dynamics simulations are employed for a systematic investigation. It is observed that flexible polymers exhibit packing times that are faster than those of their semi‐flexible counterparts. Interestingly, for large polymers compared to the capsid size, sphere facilitates faster packing, and unpacking compared to ellipsoid, mimicking the cell nucleus and suggesting a geometrical advantage for biopolymer translocation. In summary, it is observed that increasing activity accelerates both the packing and ejection processes for both flexible and semi‐flexible polymers. However, the effect is significantly more pronounced for semi‐flexible polymers, highlighting the crucial role of polymer flexibility in these dynamics. These findings deepen the understanding of the intricate interplay between polymer flexibility, capsid geometry, and activity, providing valuable insight into the dynamics of polymer packing and ejection processes.\",\"PeriodicalId\":7219,\"journal\":{\"name\":\"Advanced Theory and Simulations\",\"volume\":\"20 1\",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-06-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Theory and Simulations\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1002/adts.202500420\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1002/adts.202500420","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
Packing and Ejection Dynamics of Polymers: Role of Confinement, Polymer Stiffness, and Activity
The translocation of biopolymers, such as DNA and proteins, across cellular or nuclear membranes is essential for numerous biological processes. The translocation dynamics are influenced by the properties of the polymers, such as polymer stiffness, and the geometry of the capsid. This study aims to investigate the impact of polymer stiffness, activity, and different capsid geometries on the packing and ejection dynamics of both passive and active polymers. Langevin dynamics simulations are employed for a systematic investigation. It is observed that flexible polymers exhibit packing times that are faster than those of their semi‐flexible counterparts. Interestingly, for large polymers compared to the capsid size, sphere facilitates faster packing, and unpacking compared to ellipsoid, mimicking the cell nucleus and suggesting a geometrical advantage for biopolymer translocation. In summary, it is observed that increasing activity accelerates both the packing and ejection processes for both flexible and semi‐flexible polymers. However, the effect is significantly more pronounced for semi‐flexible polymers, highlighting the crucial role of polymer flexibility in these dynamics. These findings deepen the understanding of the intricate interplay between polymer flexibility, capsid geometry, and activity, providing valuable insight into the dynamics of polymer packing and ejection processes.
期刊介绍:
Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including:
materials, chemistry, condensed matter physics
engineering, energy
life science, biology, medicine
atmospheric/environmental science, climate science
planetary science, astronomy, cosmology
method development, numerical methods, statistics