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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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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | 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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