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Sampling the multiple folding mechanisms of Trp-cage in explicit solvent
We investigate the kinetic pathways of folding and unfolding of the designed miniprotein Trp- cage in explicit solvent. Straightforward molecular dynamics and replica exchange methods both have severe convergence problems, whereas transition path sampling allows us to sample unbiased dynamical pathw...
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| Main Authors: | , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
National Academy of Sciences
2006
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1595309/ https://ncbi.nlm.nih.gov/pubmed/17035504 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0606692103 |
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