Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function
Multi-scale quantum-mechanical/molecular-mechanical (QM/MM) and large-scale QM simulation provide valuable insight into enzyme mechanism and structure-property relationships. Analysis of the electron density afforded through these methods can enhance our understanding of how the enzyme environment m...
| Main Authors: | , , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
2020-02-20T17:48:01Z.
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| Subjects: | |
| Online Access: | Get fulltext |