Benchmarking all-atom simulations using hydrogen exchange

Long-time molecular dynamics (MD) simulations are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520]. These results indicate that modern force fields can reproduce the energy surface near the native st...

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Bibliographic Details
Published in:Proc Natl Acad Sci U S A
Main Authors: Skinner, John J., Yu, Wookyung, Gichana, Elizabeth K., Baxa, Michael C., Hinshaw, James R., Freed, Karl F., Sosnick, Tobin R.
Format: Artigo
Language:Inglês
Published: National Academy of Sciences 2014
Subjects:
Biological Sciences
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4234613/
https://ncbi.nlm.nih.gov/pubmed/25349413
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1404213111
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