English

Capturing protein multiscale thermal fluctuations

Biomolecules 2015-05-21 v2

Abstract

Existing elastic network models are typically parametrized at a given cutoff distance and often fail to properly predict the thermal fluctuation of many macromolecules that involve multiple characteristic length scales. We introduce a multiscale flexibility-rigidity index (mFRI) method to resolve this problem. The proposed mFRI utilizes two or three correlation kernels parametrized at different length scales to capture protein interactions at corresponding scales. It is about 20% more accurate than the Gaussian network model (GNM) in the B-factor prediction of a set of 364 proteins. Additionally, the present method is able to delivery accurate predictions for multiscale macromolecules that fail GNM. Finally, or a protein of NN residues, mFRI is of linear scaling (O(N)) in computational complexity, in contrast to the order of O(N^3) for GNM.

Keywords

Cite

@article{arxiv.1505.05096,
  title  = {Capturing protein multiscale thermal fluctuations},
  author = {Kristopher Opron and Kelin Xia and Guo-Wei Wei},
  journal= {arXiv preprint arXiv:1505.05096},
  year   = {2015}
}

Comments

16 pages, 8 figures

R2 v1 2026-06-22T09:37:23.841Z