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Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants
[Image: see text] Understanding the regulation mechanism and molecular determinants of the reduction potential of metalloprotein is a major challenge. An ab initio quantum mechanical/molecular mechanical (QM/MM) method combining the minimum free energy path (MFEP) and fractional number of electron (...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6195766/ https://ncbi.nlm.nih.gov/pubmed/30040901 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00403 |
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