Molecular nonlinear dynamics and protein thermal uncertainty quantification

Molecular nonlinear dynamics and protein thermal uncertainty quantification

This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stabili...

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Main Authors: Xia, Kelin, Wei, Guo-Wei
Other Authors: School of Physical and Mathematical Sciences
Format: Article
Language:English
Published: 2016
Subjects:
Proteins
Protein folding
Online Access:https://hdl.handle.net/10356/82121
http://hdl.handle.net/10220/41112
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-821212023-02-28T19:32:30Z Molecular nonlinear dynamics and protein thermal uncertainty quantification Xia, Kelin Wei, Guo-Wei School of Physical and Mathematical Sciences Proteins Protein folding This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stability of ILDMs is found to strongly correlate with protein energies. We propose a novel method for protein thermal uncertainty quantification based on persistently invariant ILDMs. Extensive comparison with experimental data and the state-of-the-art methods in the field validate the proposed new method for protein B-factor prediction. Published version 2016-08-10T04:49:31Z 2019-12-06T14:47:05Z 2016-08-10T04:49:31Z 2019-12-06T14:47:05Z 2014 Journal Article Xia, K., & Wei, G.-W. (2014). Molecular nonlinear dynamics and protein thermal uncertainty quantification. Chaos, 24(1), 013103-. 1054-1500 https://hdl.handle.net/10356/82121 http://hdl.handle.net/10220/41112 10.1063/1.4861202 24697365 en Chaos © 2014 American Institute of Physics. This paper was published in Chaos and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The published version is available at: [http://dx.doi.org/10.1063/1.4861202]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 12 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Proteins
Protein folding
spellingShingle Proteins
Protein folding
Xia, Kelin
Wei, Guo-Wei
Molecular nonlinear dynamics and protein thermal uncertainty quantification
description This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stability of ILDMs is found to strongly correlate with protein energies. We propose a novel method for protein thermal uncertainty quantification based on persistently invariant ILDMs. Extensive comparison with experimental data and the state-of-the-art methods in the field validate the proposed new method for protein B-factor prediction.
author2 School of Physical and Mathematical Sciences
author_facet School of Physical and Mathematical Sciences
Xia, Kelin
Wei, Guo-Wei
format Article
author Xia, Kelin
Wei, Guo-Wei
author_sort Xia, Kelin
title Molecular nonlinear dynamics and protein thermal uncertainty quantification
title_short Molecular nonlinear dynamics and protein thermal uncertainty quantification
title_full Molecular nonlinear dynamics and protein thermal uncertainty quantification
title_fullStr Molecular nonlinear dynamics and protein thermal uncertainty quantification
title_full_unstemmed Molecular nonlinear dynamics and protein thermal uncertainty quantification
title_sort molecular nonlinear dynamics and protein thermal uncertainty quantification
publishDate 2016
url https://hdl.handle.net/10356/82121
http://hdl.handle.net/10220/41112
_version_ 1759856820804911104

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