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Entropy and Free Energy of a Mobile Loop Based on the Crystal Structures of the Free and Bound Proteins

A mobile loop changes its conformation from “open” (free enzyme) to “closed” upon ligand binding. The difference in the Helmholtz free energy, ΔF(loop) between these states sheds light on the mechanism of binding. With our “hypothetical scanning molecular dynamics” (HSMD-TI) method ΔF(loop) = F(free...

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Main Authors: Mihailescu, Mihail, Meirovitch, Hagai
Formato: Artigo
Idioma:Inglês
Publicado: 2010
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3064000/
https://ncbi.nlm.nih.gov/pubmed/21448250
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/e12081946
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