Format

Send to

Choose Destination
Curr Opin Struct Biol. 2015 Apr;31:64-74. doi: 10.1016/j.sbi.2015.03.007. Epub 2015 Apr 4.

Molecular dynamics simulations of large macromolecular complexes.

Author information

1
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
2
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
3
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Energy Biosciences Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
4
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
5
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for the Physics of Living Cells, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
6
Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Energy Biosciences Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for the Physics of Living Cells, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address: kschulte@ks.uiuc.edu.

Abstract

Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological phenomena in unparalleled detail. Advances in simulations are moving the atomic resolution descriptions of biological systems into the million-to-billion atom regime, in which numerous cell functions reside. In this opinion, we review the progress, driven by large-scale molecular dynamics simulations, in the study of viruses, ribosomes, bioenergetic systems, and other diverse applications. These examples highlight the utility of molecular dynamics simulations in the critical task of relating atomic detail to the function of supramolecular complexes, a task that cannot be achieved by smaller-scale simulations or existing experimental approaches alone.

PMID:
25845770
PMCID:
PMC4476923
DOI:
10.1016/j.sbi.2015.03.007
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Elsevier Science Icon for PubMed Central
Loading ...
Support Center