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N(2)H(2) binding to the nitrogenase FeMo cluster studied by QM/MM methods
We have made a systematic combined quantum mechanical and molecular mechanical (QM/MM) investigation of possible structures of the N(2) bound state of nitrogenase. We assume that N(2) is immediately protonated to a N(2)H(2) state, thereby avoiding the problem of determining the position of the proto...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7186253/ https://www.ncbi.nlm.nih.gov/pubmed/32266560 http://dx.doi.org/10.1007/s00775-020-01780-5 |