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Non-native entanglement protein misfolding observed in all-atom simulations and supported by experimental structural ensembles.

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Title: Non-native entanglement protein misfolding observed in all-atom simulations and supported by experimental structural ensembles.
Authors: Vu QV; Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA., Sitarik I; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA., Jiang Y; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA., Xia Y; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA., Sharma P; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA., Yadav D; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA., Song H; Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, PA 16802, USA.; Department of Statistics, Pennsylvania State University, University Park, PA 16802, USA., Li MS; Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.; Institute for Computational Sciences and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam., Fried SD; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.; T. C. Jenkins Department of Biophysics, Johns Hopkins University, Baltimore, MD 21218, USA., O'Brien EP; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.; Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, PA 16802, USA.; Institute for Computational and Data Sciences, Pennsylvania State University, University Park, PA 16802, USA.
Source: Science advances [Sci Adv] 2025 Aug 08; Vol. 11 (32), pp. eadt8974. Date of Electronic Publication: 2025 Aug 08.
Publication Type: Journal Article
Journal Info: Publisher: American Association for the Advancement of Science Country of Publication: United States NLM ID: 101653440 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2375-2548 (Electronic) Linking ISSN: 23752548 NLM ISO Abbreviation: Sci Adv Subsets: MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Vu+QV%22">Vu QV</searchLink>; Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.<br /><searchLink fieldCode="AU" term="%22Sitarik+I%22">Sitarik I</searchLink>; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.<br /><searchLink fieldCode="AU" term="%22Jiang+Y%22">Jiang Y</searchLink>; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.<br /><searchLink fieldCode="AU" term="%22Xia+Y%22">Xia Y</searchLink>; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.<br /><searchLink fieldCode="AU" term="%22Sharma+P%22">Sharma P</searchLink>; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.<br /><searchLink fieldCode="AU" term="%22Yadav+D%22">Yadav D</searchLink>; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.<br /><searchLink fieldCode="AU" term="%22Song+H%22">Song H</searchLink>; Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, PA 16802, USA.; Department of Statistics, Pennsylvania State University, University Park, PA 16802, USA.<br /><searchLink fieldCode="AU" term="%22Li+MS%22">Li MS</searchLink>; Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.; Institute for Computational Sciences and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam.<br /><searchLink fieldCode="AU" term="%22Fried+SD%22">Fried SD</searchLink>; Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.; T. C. Jenkins Department of Biophysics, Johns Hopkins University, Baltimore, MD 21218, USA.<br /><searchLink fieldCode="AU" term="%22O'Brien+EP%22">O'Brien EP</searchLink>; Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.; Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, PA 16802, USA.; Institute for Computational and Data Sciences, Pennsylvania State University, University Park, PA 16802, USA.
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  Data: <searchLink fieldCode="JN" term="%22101653440%22">Science advances</searchLink> [Sci Adv] 2025 Aug 08; Vol. 11 (32), pp. eadt8974. <i>Date of Electronic Publication: </i>2025 Aug 08.
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              Text: 2025 Aug 08
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