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...
Main Authors: | , , , , , |
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Other Authors: | |
Format: | Article |
Language: | en_US |
Published: |
Royal Society of Chemistry
2019
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Online Access: | http://hdl.handle.net/1721.1/120166 https://orcid.org/0000-0003-0395-6617 https://orcid.org/0000-0002-1548-5886 https://orcid.org/0000-0002-2128-1791 https://orcid.org/0000-0001-9342-0191 |