Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorKara E. Ranaghanen_US
dc.contributor.authorDarya Shchepanovskaen_US
dc.contributor.authorSimon J. Bennieen_US
dc.contributor.authorNarin Lawanen_US
dc.contributor.authorStephen J. Macraeen_US
dc.contributor.authorJolanta Zureken_US
dc.contributor.authorFrederick R. Manbyen_US
dc.contributor.authorAdrian J. Mulhollanden_US
dc.description.abstract© 2019 American Chemical Society. Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly widely utilized in studies of reactions in enzymes and other large systems. Here, we apply a range of QM/MM methods to investigate the Claisen rearrangement of chorismate to prephenate, in solution, and in the enzyme chorismate mutase. Using projector-based embedding in a QM/MM framework, we apply treatments up to the CCSD(T) level. We test a range of density functional QM/MM methods and QM region sizes. The results show that the calculated reaction energetics are significantly more sensitive to the choice of density functional than they are to the size of the QM region in these systems. Projector-based embedding of a wave function method in DFT reduced the 13 kcal/mol spread in barrier heights calculated at the DFT/MM level to a spread of just 0.3 kcal/mol, essentially eliminating dependence on the functional. Projector-based embedding of correlated ab initio methods provides a practical method for achieving high accuracy for energy profiles derived from DFT and DFT/MM calculations for reactions in condensed phases.en_US
dc.subjectChemical Engineeringen_US
dc.subjectComputer Scienceen_US
dc.subjectSocial Sciencesen_US
dc.titleProjector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solutionen_US
article.title.sourcetitleJournal of Chemical Information and Modelingen_US
article.volume59en_US Water Services Ltden_US of Bristolen_US Mai Universityen_US
Appears in Collections:CMUL: Journal Articles

Files in This Item:
There are no files associated with this item.

Items in CMUIR are protected by copyright, with all rights reserved, unless otherwise indicated.