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Rapid Calculation of Protein pK(a) Values Using Rosetta

We developed a Rosetta-based Monte Carlo method to calculate the pK(a) values of protein residues that commonly exhibit variable protonation states (Asp, Glu, Lys, His, and Tyr). We tested the technique by calculating pK(a) values for 264 residues from 34 proteins. The standard Rosetta score functio...

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Bibliografiska uppgifter
Huvudupphovsmän: Kilambi, Krishna Praneeth, Gray, Jeffrey J.
Materialtyp: Artigo
Språk:Inglês
Publicerad: The Biophysical Society 2012
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC3414879/
https://ncbi.nlm.nih.gov/pubmed/22947875
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2012.06.044
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