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Title: 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 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.
Authors:
 [1] ;  [1] ;  [2] ;  [2]
  1. Department of Mathematics, Michigan State University, Michigan 48824 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22251706
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chaos (Woodbury, N. Y.); Journal Volume: 24; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHAOS THEORY; COMPARATIVE EVALUATIONS; NONLINEAR PROBLEMS; PROTEINS; STABILITY