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Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics
We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end β-sheet. In Go-model simulations of the 75-residue MNK6, we observe improvement factors of 30 in the number of folding/unfolding...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3815463/ https://ncbi.nlm.nih.gov/pubmed/24198735 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400312d |
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