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Predicting pK(a) for proteins using COSMO-RS

We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pK(a), for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only 0.5 pH units and the maximum error 0.8 pH u...

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Detalles Bibliográficos
Autores principales:	Andersson, Martin Peter, Jensen, Jan Halborg, Stipp, Susan Louise Svane
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	PeerJ Inc. 2013
Materias:	Computational Biology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3817581/ https://www.ncbi.nlm.nih.gov/pubmed/24244915 http://dx.doi.org/10.7717/peerj.198

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