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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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| Publicado en: | Proteins |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2018
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| Assuntos: | |
| Acceso en liña: | 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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