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Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa’s of proteins as a function of pH. Test on a large set of proteins.
A computational method, to predict the pKa values of the ionizable residues Asp, Glu, His, Tyr and Lys of proteins, is presented here. Calculation of the electrostatic free-energy of the proteins is based on an efficient version of a continuum dielectric electrostatic model. The conformational flexi...
Uloženo v:
| Vydáno v: | J Biomol Struct Dyn |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2017
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6191177/ https://ncbi.nlm.nih.gov/pubmed/28132613 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/07391102.2017.1288169 |
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