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Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics
We show how to apply the method of temperature-accelerated molecular dynamics (TAMD) in collective variables [Maragliano L, Vanden-Eijnden E (2006) Chem Phys Lett 426:168–175] to sample the conformational space of multidomain proteins in all-atom, explicitly solvated molecular dynamics simulations....
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2841907/ https://ncbi.nlm.nih.gov/pubmed/20194785 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0914540107 |
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