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...
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| Format: | Article |
| Language: | English |
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Royal Society of Chemistry (RSC),
2018-08-24T14:24:36Z.
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| Online Access: | Get fulltext |