The free-energy landscape of a mechanically bistable DNA origami

Molecular simulations using coarse-grained models allow the structure, dynamics and mechanics of DNA origamis to be comprehensively characterized. Here, we focus on the free-energy landscape of a jointed DNA origami that has been designed to exhibit two mechanically stable states and for which a bis...

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Váldodahkkit: Wong, CK, Doye, JPK
Materiálatiipa: Journal article
Giella:English
Almmustuhtton: MDPI 2022
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author Wong, CK
Doye, JPK
author_facet Wong, CK
Doye, JPK
author_sort Wong, CK
collection OXFORD
description Molecular simulations using coarse-grained models allow the structure, dynamics and mechanics of DNA origamis to be comprehensively characterized. Here, we focus on the free-energy landscape of a jointed DNA origami that has been designed to exhibit two mechanically stable states and for which a bistable landscape has been inferred from ensembles of structures visualized by electron microscopy. Surprisingly, simulations using the oxDNA model predict that the defect-free origami has a single free-energy minimum. The expected second state is not stable because the hinge joints do not simply allow free angular motion but instead lead to increasing free-energetic penalties as the joint angles relevant to the second state are approached. This raises interesting questions about the cause of this difference between simulations and experiment, such as how assembly defects might affect the ensemble of structures observed experimentally.
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spelling oxford-uuid:71c249dc-c1dd-4222-bc66-5a3d7523f79f2024-02-16T09:43:06ZThe free-energy landscape of a mechanically bistable DNA origamiJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:71c249dc-c1dd-4222-bc66-5a3d7523f79fEnglishSymplectic ElementsMDPI2022Wong, CKDoye, JPKMolecular simulations using coarse-grained models allow the structure, dynamics and mechanics of DNA origamis to be comprehensively characterized. Here, we focus on the free-energy landscape of a jointed DNA origami that has been designed to exhibit two mechanically stable states and for which a bistable landscape has been inferred from ensembles of structures visualized by electron microscopy. Surprisingly, simulations using the oxDNA model predict that the defect-free origami has a single free-energy minimum. The expected second state is not stable because the hinge joints do not simply allow free angular motion but instead lead to increasing free-energetic penalties as the joint angles relevant to the second state are approached. This raises interesting questions about the cause of this difference between simulations and experiment, such as how assembly defects might affect the ensemble of structures observed experimentally.
spellingShingle Wong, CK
Doye, JPK
The free-energy landscape of a mechanically bistable DNA origami
title The free-energy landscape of a mechanically bistable DNA origami
title_full The free-energy landscape of a mechanically bistable DNA origami
title_fullStr The free-energy landscape of a mechanically bistable DNA origami
title_full_unstemmed The free-energy landscape of a mechanically bistable DNA origami
title_short The free-energy landscape of a mechanically bistable DNA origami
title_sort free energy landscape of a mechanically bistable dna origami
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AT doyejpk freeenergylandscapeofamechanicallybistablednaorigami