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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26110
|2 doi
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|a eng
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| 100 |
1 |
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|a Beu, Titus Adrian
|e verfasserin
|4 aut
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|a Martini Force Field for Protonated Polyethyleneimine
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|c 2020
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 17.08.2020
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|a Date Revised 17.08.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Polyethyleneimine (PEI), one of the most widely used nonviral gene carriers, was investigated in the presented work at coarse-grained (CG) level. The main focus was on elaborating a realistic CG force field (FF) aimed to reproduce dynamic structural features of protonated PEI chains and, furthermore, to enable massive simulations of DNA-PEI complex formation and condensation. We parametrized CG Martini FF models for PEI in polarizable and nonpolarizable water by applying Boltzmann inversion techniques to all-atom (AA) probability distributions for distances, angles, and dihedrals of entire monomers. The fine-tuning of the FFs was achieved by fitting simulated CG gyration radii and end-to-end distances to their AA counterparts. The developed Martini FF models are shown to be well suited for realistic large-scale simulations of size/protonation-dependent behavior of solvated PEI chains, either individually or as part of DNA-PEI systems. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a cationic polymers
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| 650 |
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|a coarse-grained force fields
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| 650 |
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|a molecular dynamics
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| 650 |
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|a polyethyleneimine
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1 |
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|a Ailenei, Andrada-Elena
|e verfasserin
|4 aut
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1 |
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|a Costinaş, Răzvan-Ioan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 4 vom: 05. Feb., Seite 349-361
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:41
|g year:2020
|g number:4
|g day:05
|g month:02
|g pages:349-361
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|u http://dx.doi.org/10.1002/jcc.26110
|3 Volltext
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