Pub. Date : 2011 Dec 9
PMID : 21960467
2 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | We used two theoretical methods to estimate reduction potentials and acidity constants in Mn superoxide dismutase (MnSOD), namely combined quantum mechanical and molecular mechanics (QM/MM) thermodynamic cycle perturbation (QTCP) and the QM/MM-PBSA approach. | qtcp | superoxide dismutase 2 | Homo sapiens |
| 2 | We show that using the QTCP method, we can obtain accurate and precise estimates of the proton-coupled reduction potential for MnSOD, 0.30+-0.01 V, which compares favourably with experimental estimates of 0.26-0.40 V. However, the calculated potentials depend strongly on the DFT functional used: The B3LYP functional gives 0.6 V more positive potentials than the PBE functional. | qtcp | superoxide dismutase 2 | Homo sapiens |