Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/82121
Title: Molecular nonlinear dynamics and protein thermal uncertainty quantification
Authors: Xia, Kelin
Wei, Guo-Wei
Keywords: Proteins
Protein folding
Issue Date: 2014
Source: Xia, K., & Wei, G.-W. (2014). Molecular nonlinear dynamics and protein thermal uncertainty quantification. Chaos, 24(1), 013103-.
Series/Report no.: Chaos
Abstract: 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.
URI: https://hdl.handle.net/10356/82121
http://hdl.handle.net/10220/41112
ISSN: 1054-1500
DOI: 10.1063/1.4861202
Schools: School of Physical and Mathematical Sciences 
Rights: © 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.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

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