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Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
Enzymes have evolved to facilitate challenging reactions at ambient conditions with specificity seldom matched by other catalysts. Computational modeling provides valuable insight into catalytic mechanism, and the large size of enzymes mandates multi-scale, quantum mechanical-molecular mechanical (Q...
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| Publicado no: | React Chem Eng |
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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/PMC6768422/ https://ncbi.nlm.nih.gov/pubmed/31572618 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/C8RE00213D |
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