Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation

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 (Contributor), Mehmood, Rimsha (Contributor), Wang, Mengyi (Contributor), Qi, Helena Wen (Contributor), Steeves, Adam H. (Contributor), Kulik, Heather Janine (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Department of Chemistry (Contributor), Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor)
Format: Article
Language:English
Published: Royal Society of Chemistry, 2019-02-04T15:31:19Z.
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