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Article

Electrostatic pKa computations in proteins: role of internal cavities.

Proteins - 1 Dec 2011

Meyer Tim, Kieseritzky Gernot, Knapp Ernst-Walter

Abstract excerpt

The solvent accessible surface area (SASA) algorithm is conventionally used to characterize protein surfaces in electrostatic energy computations of proteins. Unfortunately, it often fails to find narrow cavities inside a protein. As a consequence pK(a) computations based on this algorithm perform badly. In this study a new cavity-algorithm is introduced, which solves this problem and provides improved pK(a)...

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PMID: 21744394
DOI: 10.1002/prot.23092

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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