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Convergence of folding free energy landscapes via application of enhanced sampling methods in a distributed computing environment
We have implemented the serial replica exchange method (SREM) and simulated tempering (ST) enhanced sampling algorithms in a global distributed computing environment. Here we examine the helix-coil transition of a 21 residue α-helical peptide in explicit solvent. For ST, we demonstrate the efficacy...
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| Autores principales: | , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American Institute of Physics
2008
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2809694/ https://ncbi.nlm.nih.gov/pubmed/18513049 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2908251 |
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