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Predicting Extreme pKa Shifts in Staphylococcal Nuclease Mutants with Constant pH Molecular Dynamics

Accurate computational methods of determining protein and nucleic acid pKa values are vital to understanding pH-dependent processes in biological systems. In this paper we use the recently developed method constant pH molecular dynamics (CPHMD) to explore the calculation of highly-perturbed pKa valu...

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Bibliografiska uppgifter
Huvudupphovsmän: Arthur, Evan J., Yesselman, Joseph D., Brooks, Charles L.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2011
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC3213318/
https://ncbi.nlm.nih.gov/pubmed/22002886
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.23195
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