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...

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Bibliographic Details
Main Authors: Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena Wen, Steeves, Adam H., Kulik, Heather Janine
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: Royal Society of Chemistry 2019
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