Journal article

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights

Dominique A Wappett, Lars Goerigk

JOURNAL OF PHYSICAL CHEMISTRY A | AMER CHEMICAL SOC | Published : 2019

Abstract

We present steps toward the construction of a quantum-chemical benchmark set for enzymatically catalyzed reactions comprising different-quite sizable-model systems for five reactions. Our work is inspired by a study of semiempirical molecular-orbital theory methods against B3LYP-based structures and energies [ Kromann et al. PeerJ 2016 , 4 , e1994 ]. Taking the same model systems, we herein demonstrate first how adequate treatments of London dispersion and basis-set superposition error lead to structural differences compared to structures obtained at the popular B3LYP/6-31G(d,p) level. The changes observed by us have a significant influence on the final reaction barrier heights (BHs) and ene..

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University of Melbourne Researchers

Grants

Awarded by Univ. of Melbourne


Awarded by Melbourne Bioinformatics


Awarded by National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme


Funding Acknowledgements

L.G. is deeply grateful to Prof. Leo Radom for his continuing support and mentorship over the past 12 years. We thank M. Jansen for performing some preliminary calculations on the AspDC system. We are also thankful for the allocation of computing resources by Research Platform Services (ResPlat) at The Univ. of Melbourne (Project No. punim0094), Melbourne Bioinformatics (Project No. RA0005), and the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (Project No. fk5). D.A.W. acknowledges an Australian Government Research Training Program Scholarship.