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Article

Measuring the successes and deficiencies of constant pH molecular dynamics: a blind prediction study.

Proteins - 1 Dec 2011

Williams Sarah L, Blachly Patrick G, McCammon J Andrew

Abstract excerpt

A constant pH molecular dynamics method has been used in the blind prediction of pK(a) values of titratable residues in wild type and mutated structures of the Staphylococcal nuclease (SNase) protein. The predicted values have been subsequently compared to experimental values provided by the laboratory of García-Moreno. CpHMD performs well in predicting the pK(a) of solvent-exposed residues. For residues in the...

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Identifiers

PMID: 22072520
DOI: 10.1002/prot.23136
PMCID: PMC3227005

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