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Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations provide key insights into enzyme structure–function relationships. Numerous studies have demonstrated that large QM regions are needed to systematically converge ground state, zero temperature properties with electrostatic embedding...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | Phys Chem Chem Phys |
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| Κύριος συγγραφέας: | |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2018
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6085747/ https://ncbi.nlm.nih.gov/pubmed/30059109 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8cp03871f |
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