Journal
CURRENT OPINION IN STRUCTURAL BIOLOGY
Volume 31, Issue -, Pages 64-74Publisher
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2015.03.007
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Funding
- National Institutes of Health (NIH) [9P41GM104601, P01-GM067887, U54 GM087519]
- National Science Foundation (NSF) [MCB-1157615, PHY1430124]
- Energy Biosciences Institute (EBI) [231 UCB BP 2014OO4J01]
- Alexander von Humboldt Foundation
- Direct For Mathematical & Physical Scien
- Division Of Physics [1430124] Funding Source: National Science Foundation
- Div Of Molecular and Cellular Bioscience
- Direct For Biological Sciences [1157615] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1440026] Funding Source: National Science Foundation
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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.
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