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Comparing Conformational Ensembles Using the Kullback-Leibler Divergence Expansion
We present a thermodynamical approach to identify changes in macromolecular structure and dynamics in response to perturbations such as mutations or ligand binding, using an expansion of the Kullback-Leibler Divergence that connects local population shifts in torsion angles to changes in the free en...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3538811/ https://ncbi.nlm.nih.gov/pubmed/23316121 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300008d |
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