Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
We report systematic quantum mechanics‐only (QM‐only) and QM/molecular mechanics (MM) calculations on an enzyme‐catalyzed reaction to assess the convergence behavior of QM‐only and QM/MM energies with respect to the size of the chosen QM region. The QM and MM parts are described by density functiona...
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Published in | Journal of computational chemistry Vol. 34; no. 27; pp. 2389 - 2397 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
Blackwell Publishing Ltd
15.10.2013
Wiley Subscription Services, Inc |
Subjects | |
Online Access | Get full text |
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