Format

Send to:

Choose Destination
See comment in PubMed Commons below
Bioinform Biol Insights. 2008 Mar 4;2:25-45.

Coarse-grained models reveal functional dynamics--I. Elastic network models--theories, comparisons and perspectives.

Author information

  • 1Institute of Molecular and Cellular Biosciences, University of Tokyo, Tokyo 113-0032, Japan. lwy1@iam.u-tokyo.ac.jp

Abstract

In this review, we summarize the progress on coarse-grained elastic network models (CG-ENMs) in the past decade. Theories were formulated to allow study of conformational dynamics in time/space frames of biological interest. Several highlighted models and their underlined hypotheses are introduced in physical depth. Important ENM offshoots, motivated to reproduce experimental data as well as to address the slow-mode-encoded configurational transitions, are also introduced. With the theoretical developments, computational cost is significantly reduced due to simplified potentials and coarse-grained schemes. Accumulating wealth of data suggest that ENMs agree equally well with experiment in describing equilibrium dynamics despite their distinct potentials and levels of coarse-graining. They however do differ in the slowest motional components that are essential to address large conformational changes of functional significance. The difference stems from the dissimilar curvatures of the harmonic energy wells described for each model. We also provide our views on the predictability of 'open to close' (open-->close) transitions of biomolecules on the basis of conformational selection theory. Lastly, we address the limitations of the ENM formalism which are partially alleviated by the complementary CG-MD approach, to be introduced in the second paper of this two-part series.

KEYWORDS:

B-factors; GNM; NMR; X-ray; low-frequency motions; normal mode analysis; potential surface

PMID:
19812764
[PubMed]
PMCID:
PMC2735964
Free PMC Article
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Libertas Academica Icon for PubMed Central
    Loading ...
    Write to the Help Desk