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Calculating solution redox free energies with ab initio quantum mechanical∕molecular mechanical minimum free energy path method
A quantum mechanical∕molecular mechanical minimum free energy path (QM∕MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM∕MM-MFEP method describes the thermodynamics of a system on the pot...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Institute of Physics
2009
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736613/ https://ncbi.nlm.nih.gov/pubmed/19405565 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3120605 |
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