期刊
STRUCTURE
卷 17, 期 10, 页码 1295-1306出版社
CELL PRESS
DOI: 10.1016/j.str.2009.09.001
关键词
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资金
- National Institutes of Health [1R01 GM073655, P41 RR05969]
- National Science Foundation through the Large Resource Allocations Committee [MCA93S028]
All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are concerned about the short time scales covered by simulations, the apparent impossibility to model large and integral biomolecular systems, and the actual predictive power of the molecular dynamics methodology. Here we review simulations that were in the past both hotly disputed and considered key successes, namely of proteins with mainly mechanical functions (titin, fibrinogen, ankyrin, and cadherin). The simulation work covered shows how state-of-the-art modeling alleviates some of the prior concerns and how unrefuted discoveries are made through the computational microscope.
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