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Challenges in protein folding simulations: Timescale, representation, and analysis.

Nat Phys 2010 Oct;6(10):751-758

Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Experimental studies of protein folding processes are frequently hampered by the fact that only low resolution structural data can be obtained with sufficient temporal resolution. Molecular dynamics simulations offer a complementary approach, providing extremely high resolution spatial and temporal data on folding processes. The effectiveness of such simulations is currently hampered by continuing questions regarding the ability of molecular dynamics force fields to reproduce the true potential energy surfaces of proteins, and ongoing difficulties with obtaining sufficient sampling to meaningfully comment on folding mechanisms. Read More

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http://dx.doi.org/10.1038/nphys1713DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3032381PMC
October 2010
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