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

Large scale quantum mechanical simulation systematically reveals length scales over which electronically driven interactions occur at enzyme active sites.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [2] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, USA
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, USA, Department of Chemistry
  3. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, USA, Department of Materials Science and Engineering
Publication Date:
Grant/Contract Number:
Computational Science Graduate Fellowship
Type:
Published Article
Journal Name:
Reaction Chemistry & Engineering
Additional Journal Information:
Journal Name: Reaction Chemistry & Engineering; Journal ID: ISSN 2058-9883
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1484832

Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena W., Steeves, Adam H., and Kulik, Heather J.. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation. United Kingdom: N. p., Web. doi:10.1039/C8RE00213D.
Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena W., Steeves, Adam H., & Kulik, Heather J.. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation. United Kingdom. doi:10.1039/C8RE00213D.
Yang, Zhongyue, Mehmood, Rimsha, Wang, Mengyi, Qi, Helena W., Steeves, Adam H., and Kulik, Heather J.. 2019. "Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation". United Kingdom. doi:10.1039/C8RE00213D.
@article{osti_1484832,
title = {Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation},
author = {Yang, Zhongyue and Mehmood, Rimsha and Wang, Mengyi and Qi, Helena W. and Steeves, Adam H. and Kulik, Heather J.},
abstractNote = {Large scale quantum mechanical simulation systematically reveals length scales over which electronically driven interactions occur at enzyme active sites.},
doi = {10.1039/C8RE00213D},
journal = {Reaction Chemistry & Engineering},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Works referenced in this record:

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
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Density?functional thermochemistry. III. The role of exact exchange
journal, April 1993
  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913