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Automated Exploration of Free Energy Landscapes Based on Umbrella Integration
We present a new approach for automated exploration of free energy landscapes on the basis of the umbrella integration (UI) method. The method to search points in the landscape relies on the normal distributions and gradients of the potential of mean force (PMF) obtained from UI calculations. We app...
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| Publicado no: | Int J Mol Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5979611/ https://ncbi.nlm.nih.gov/pubmed/29561821 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms19040937 |
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