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Replica Exchange with Solute Tempering: Efficiency in Large Scale Systems
We apply the recently developed replica exchange with solute tempering (REST) to three large solvated peptide systems: an α-helix, a β-hairpin, and a TrpCage, with these peptides defined as the “central group”. We find that our original implementation of REST is not always more efficient than the re...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2744475/ https://ncbi.nlm.nih.gov/pubmed/17439169 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp068826w |
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