Predicting pKa for proteins using COSMO-RS
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 uni...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2013-10-01
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| Series: | PeerJ |
| Subjects: | |
| Online Access: | https://peerj.com/articles/198.pdf |