MELD-accelerated molecular dynamics help determine amyloid fibril structures

MELD-accelerated molecular dynamics help determine amyloid fibril structures

Sharma & Dill apply MELD x MD to provide atomistic computational models of a set of amyloid-forming protein fibrils using limited experimental information. Since MELD x MD yields not just single structure but conformational ensembles, their method can also generate polymorphs with similar backbo...

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Autores principales: Bhanita Sharma, Ken A. Dill
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Biology (General)
QH301-705.5
Acceso en línea:https://doaj.org/article/5641364333064cdf88927f5eed39e407
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spelling oai:doaj.org-article:5641364333064cdf88927f5eed39e4072021-12-02T18:49:23ZMELD-accelerated molecular dynamics help determine amyloid fibril structures10.1038/s42003-021-02461-y2399-3642https://doaj.org/article/5641364333064cdf88927f5eed39e4072021-08-01T00:00:00Zhttps://doi.org/10.1038/s42003-021-02461-yhttps://doaj.org/toc/2399-3642Sharma & Dill apply MELD x MD to provide atomistic computational models of a set of amyloid-forming protein fibrils using limited experimental information. Since MELD x MD yields not just single structure but conformational ensembles, their method can also generate polymorphs with similar backbone conformations but distinct side chain packing.Bhanita SharmaKen A. DillNature PortfolioarticleBiology (General)QH301-705.5ENCommunications Biology, Vol 4, Iss 1, Pp 1-11 (2021)
institution DOAJ
collection DOAJ
language EN
topic Biology (General)
QH301-705.5
spellingShingle Biology (General)
QH301-705.5
Bhanita Sharma
Ken A. Dill
MELD-accelerated molecular dynamics help determine amyloid fibril structures
description Sharma & Dill apply MELD x MD to provide atomistic computational models of a set of amyloid-forming protein fibrils using limited experimental information. Since MELD x MD yields not just single structure but conformational ensembles, their method can also generate polymorphs with similar backbone conformations but distinct side chain packing.
format article
author Bhanita Sharma
Ken A. Dill
author_facet Bhanita Sharma
Ken A. Dill
author_sort Bhanita Sharma
title MELD-accelerated molecular dynamics help determine amyloid fibril structures
title_short MELD-accelerated molecular dynamics help determine amyloid fibril structures
title_full MELD-accelerated molecular dynamics help determine amyloid fibril structures
title_fullStr MELD-accelerated molecular dynamics help determine amyloid fibril structures
title_full_unstemmed MELD-accelerated molecular dynamics help determine amyloid fibril structures
title_sort meld-accelerated molecular dynamics help determine amyloid fibril structures
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/5641364333064cdf88927f5eed39e407
work_keys_str_mv AT bhanitasharma meldacceleratedmoleculardynamicshelpdetermineamyloidfibrilstructures
AT kenadill meldacceleratedmoleculardynamicshelpdetermineamyloidfibrilstructures
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