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Measuring the successes and deficiencies of constant pH molecular dynamics: A blind prediction study

A constant pH molecular dynamics method has been used in the blind prediction of pK(a) values of titratable residues in wild type and mutated structures of the Staphylococcal nuclease (SNase) protein. The predicted values have been subsequently compared to experimental values provided by the laborat...

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Détails bibliographiques
Auteurs principaux: Williams, Sarah L, Blachly, Patrick G, McCammon, J Andrew
Format: Artigo
Langue:Inglês
Publié: Wiley Subscription Services, Inc., A Wiley Company 2011
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3227005/
https://ncbi.nlm.nih.gov/pubmed/22072520
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.23136
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