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Estimating Absolute Configurational Entropies of Macromolecules: The Minimally Coupled Subspace Approach
We develop a general minimally coupled subspace approach (MCSA) to compute absolute entropies of macromolecules, such as proteins, from computer generated canonical ensembles. Our approach overcomes limitations of current estimates such as the quasi-harmonic approximation which neglects non-linear a...
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| Päätekijät: | , , |
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| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
Public Library of Science
2010
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2826394/ https://ncbi.nlm.nih.gov/pubmed/20186277 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0009179 |
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