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Origin of pK(a) Shifts of Internal Lysine Residues in SNase Studied Via Equal-Molar VMMS Simulations in Explicit Water

Protein internal ionizable groups can exhibit large shifts in pK(a) values. Although the environment and interaction changes have been extensively studied both experimentally and computationally, direct calculation of pK(a) values of these internal ionizable groups in explicit water is challenging d...

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Bibliografische gegevens
Gepubliceerd in:J Phys Chem B
Hoofdauteurs: Wu, Xiongwu, Lee, Juyong, Brooks, Bernard R.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2016
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6415756/
https://ncbi.nlm.nih.gov/pubmed/27700118
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b08249
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