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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Bibliographic Details
Main Authors: Georgescu, Roxana E, Alexov, Emil G, Gunner, Marilyn R
Format: Artigo
Language:Inglês
Published: 2002
Subjects:
Research Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC1302268/
https://ncbi.nlm.nih.gov/pubmed/12324397
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