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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Detalles Bibliográficos
Autores principales: Hensen, Ulf, Lange, Oliver F., Grubmüller, Helmut
Formato: Texto
Lenguaje:English
Publicado: Public Library of Science 2010
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2826394/
https://www.ncbi.nlm.nih.gov/pubmed/20186277
http://dx.doi.org/10.1371/journal.pone.0009179

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2826394/
https://www.ncbi.nlm.nih.gov/pubmed/20186277
http://dx.doi.org/10.1371/journal.pone.0009179

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