Combining conformational flexibility and continuum electrostatics for calculating pK(a)s in proteins.

Protein stability and function relies on residues being in their appropriate ionization states at physiological pH. In situ residue pK(a)s also provides a sensitive measure of the local protein environment. Multiconformation continuum electrostatics (MCCE) combines continuum electrostatics and molec...

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Hlavní autoři: Georgescu, Roxana E, Alexov, Emil G, Gunner, Marilyn R
Médium: Artigo
Jazyk:Inglês
Vydáno: 2002
Témata:
Research Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC1302268/
https://ncbi.nlm.nih.gov/pubmed/12324397
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