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DelPhiPKa: Including salt in the calculations and enabling polar residues to titrate

The DelPhiPKa is a widely used and unique approach to compute pK(a)’s of ionizable groups that does not require molecular surface to be defined. Instead, it uses smooth Gaussian-based dielectric function to treat computational space via Poisson-Boltzmann equation (PBE). Here we report an expansion o...

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Bibliografische gegevens
Gepubliceerd in:Proteins
Hoofdauteurs: Pahari, Swagata, Sun, Lexuan, Basu, Sankar, Alexov, Emil
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2018
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6294708/
https://ncbi.nlm.nih.gov/pubmed/30252159
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.25608
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