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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Royal Society of Chemistry (RSC)
2018
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| Online Access: | http://hdl.handle.net/1721.1/117500 https://orcid.org/0000-0001-9342-0191 |