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Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions
We introduce an enhanced-sampling method for molecular dynamics (MD) simulations referred to as ensemble-biased metadynamics (EBMetaD). The method biases a conventional MD simulation to sample a molecular ensemble that is consistent with one or more probability distributions known a priori, e.g., ex...
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| Publicado en: | Biophys J |
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| Autores principales: | , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
The Biophysical Society
2015
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4472218/ https://ncbi.nlm.nih.gov/pubmed/26083917 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2015.05.024 |
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