Ontology highlight
ABSTRACT:
SUBMITTER: Andersson MP
PROVIDER: S-EPMC3817581 | biostudies-literature | 2013
REPOSITORIES: biostudies-literature
Andersson Martin Peter MP Jensen Jan Halborg JH Stipp Susan Louise Svane SL
PeerJ 20131031
We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pKa, for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only 0.5 pH units and the maximum error 0.8 pH units. The results show that the accuracy of pKa prediction using COSMO-RS is as good for large biomolecules as it is for smaller inorganic and organic acids and that the method compares very well to pre ...[more]