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Article

Microscopic mechanisms that govern the titration response and pKa values of buried residues in staphylococcal nuclease mutants.

Proteins - 1 Feb 2017

Zheng Yuqing, Cui Qiang

Abstract excerpt

To probe the microscopic mechanisms that govern the titration behavior of buried ionizable groups, microsecond explicit solvent molecular dynamics simulations are carried out for several mutants of Staphylococcal nuclease using both fixed charge and polarizable force fields. While the ionization of Asp 66, Glu 66, and Lys 125 lead to enhanced structural fluctuations and partial unfolding of adjacent α-helical...

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PMID: 27862310
DOI: 10.1002/prot.25213

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

Source receipt: pubmed, retrieved 7 Sept 2026.

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