Journal article
Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase
Abstract
Three different pKa prediction methods were used to calculate the pKa of Lys115 in acetoacetate decarboxylase (AADase): the empirical method PROPKA, the multiconformation continuum electrostatics (MCCE) method, and the molecular dynamics/thermodynamic integration (MD/TI) method with implicit solvent. As expected, accurate pKa prediction of Lys115 depends on the protonation patterns of other ionizable groups, especially the nearby Glu76. …
Authors
Liu Y; Patel AHG; Burger SK; Ayers PW
Journal
Journal of Molecular Modeling, Vol. 23, No. 5,
Publisher
Springer Nature
Publication Date
May 2017
DOI
10.1007/s00894-017-3324-x
ISSN
1610-2940