Free energy and scalings for polymer translocation through a nanopore: A molecular dynamics simulation study combined with milestoning |
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| Authors: | Xiang-Gui XueLi Zhao Zhong-Yuan Lu Ze-Sheng Li |
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| Affiliation: | a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
b Department of Chemistry, School of Science, Beijing Institute of Technology, Beijing 100081, China |
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| Abstract: | Coarse-grained molecular dynamics simulations combined with milestoning method are used to study the stochastic process of polymer chain translocation though a nanopore. We find that the scalings for polymer translocation process (the chain is initialized with the first monomer in the nanopore) and for polymer escape process (the chain is initialized with the middle monomer in the nanopore) are different. The translocation process is mainly controlled by the entropic barrier, while the polymer escape process is driven by the effective force due to free energy difference. |
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| Keywords: | Polymer translocation Nanopore Molecular dynamics simulation Milestoning |
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