Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

• Published in: Journal of computational chemistry Vol. 34; no. 27; pp. 2389 - 2397
• Main Authors: Liao, Rong-Zhen, Thiel, Walter
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 15.10.2013; Wiley Subscription Services, Inc
• Subjects: acetylene hydratase; Chemical reactions; convergence; Electrostatics; enzyme reactions; Enzymes; Geometry; Hydro-Lyases - chemistry; Hydro-Lyases - metabolism; Models, Molecular; Molecular chemistry; Molecular physics; Protein Conformation; quantum mechanics-only; quantum mechanics/molecular mechanics; Quantum physics; Thermodynamics; enzyme reactions; quantum mechanics/molecular mechanics; quantum mechanics-only; acetylene hydratase; convergence

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...