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Journal of Computational Chemistry

Volumn 34, Issue 27, 2013, Pages 2389-2397

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

(2) Liao, Rong Zhen a Thiel, Walter a

a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG (Germany)

Author keywords

acetylene hydratase; convergence; enzyme reactions; quantum mechanics only; quantum mechanics molecular mechanics

Indexed keywords

CONVERGENCE; ENZYME REACTION; HYDRATASE; QUANTUM MECHANICS-ONLY; QUANTUM MECHANICS/MOLECULAR MECHANICS;

ACETYLENE; ENZYMES; LIGHTING; MOLECULAR MODELING; QUANTUM THEORY;

ATOMS;

ACETYLENE HYDRATASE; HYDROLYASE;

ARTICLE; BINOCULAR CONVERGENCE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME REACTIONS; METABOLISM; PROTEIN CONFORMATION; QUANTUM MECHANICS-ONLY; QUANTUM MECHANICS/MOLECULAR MECHANICS; THERMODYNAMICS;

ACETYLENE HYDRATASE; CONVERGENCE; ENZYME REACTIONS; QUANTUM MECHANICS-ONLY; QUANTUM MECHANICS/MOLECULAR MECHANICS;

HYDRO-LYASES; MODELS, MOLECULAR; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 84884907008 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23403 Document Type: Article

Times cited : (128)

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