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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25856
|2 doi
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|a pubmed24n0990.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Hayashi, Taku
|e verfasserin
|4 aut
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|a The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 15.05.2020
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|a Date Revised 15.05.2020
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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 Attracted by the numerous regulatory functions of double-helical biopolymers such as DNA, many researchers have synthesized various double-helical systems. A recently synthesized double-stranded helical oligomer covalently bridged by rotary boronate esters (BBDD) was shown to undergo helix-inversion that might serve as platform to design rotor systems. However, the detailed helix-inversion mechanism could not be investigated experimentally. Direct molecular dynamics simulations based on density-functional tight-binding energies and gradients computed on-the-fly reveal that disentanglement to the unraveled form and following exchange of the twisted terminal trimethylsilyl (TMS) groups are prerequisites for the observed helix-inversion. The potential of mean force confirms that the originally assumed "concurrent" rotation of the boronate esters and the helix-inversion involves shorter time scale "step-wise" processes, triggered by the disentanglement and exchange of the TMS groups. These results indicate that inversion dynamics of double-helical molecules such as BBDD may be controllable by chemical fine-tuning of the terminal groups. © 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 Research Support, U.S. Gov't, Non-P.H.S.
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|a density-functional tight-binding
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| 650 |
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|a double-helical structure
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| 650 |
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4 |
|a helix-inversion
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|a molecular dynamics simulation
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| 650 |
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4 |
|a potential of mean force
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| 700 |
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|a Lee, Ka Hung
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Iida, Hiroki
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yashima, Eiji
|e verfasserin
|4 aut
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|a Irle, Stephan
|e verfasserin
|4 aut
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| 700 |
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|a Hijikata, Yuh
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 23 vom: 05. Sept., Seite 2036-2042
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:23
|g day:05
|g month:09
|g pages:2036-2042
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|u http://dx.doi.org/10.1002/jcc.25856
|3 Volltext
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