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Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding

Molecular dynamics simulations of unprecedented duration now can provide new insights into biomolecular mechanisms. Analysis of a 1-ms molecular dynamics simulation of the small protein bovine pancreatic trypsin inhibitor reveals that its main conformations have different thermodynamic profiles and...

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Autori principali: Fenley, Andrew T., Muddana, Hari S., Gilson, Michael K.
Natura: Artigo
Lingua:Inglês
Pubblicazione: National Academy of Sciences 2012
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3523842/
https://ncbi.nlm.nih.gov/pubmed/23150595
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1213180109
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