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Rapid sampling of all-atom peptides using a library-based polymer-growth approach
We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with a simple uniform dielectric solvent. The main novel feature of our approach is the use of pre-calculated statistical libraries of molecular fragments. A molecule is sampl...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3005036/ https://ncbi.nlm.nih.gov/pubmed/20734315 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21626 |
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