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pK(a) of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling
A combined quantum mechanical/molecular mechanical (QM/MM) potential function is used in a thermodynamic integration approach to calculate the pK(a) of residue 66 in two mutants (V66E, V66D) of Staphylococal nuclease relative to solution. Despite the similarity in chemical nature and experimentally...
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| Autores principales: | , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2008
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2562727/ https://ncbi.nlm.nih.gov/pubmed/18540669 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp800168z |
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