Molecular nonlinear dynamics and protein thermal uncertainty quantification
- Department of Mathematics, Michigan State University, Michigan 48824 (United States)
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.
- OSTI ID:
- 22251191
- Journal Information:
- Chaos (Woodbury, N. Y.), Vol. 24, Issue 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 1054-1500
- Country of Publication:
- United States
- Language:
- English
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