J.M. Dieterich, H.-J. Werner, R.A. Mata, S. Metz and W. Thiel
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations
J. Phys. Chem. 132, 035101 (2010)
R. A. Mata, H.-J. Werner, S. Thiel and W. Thiel
Toward accurate barriers for enzymatic reactions: QM/MM case study on
p-hydroxybenzoate hydroxylase
J. Chem. Phys. 128, 025104 (2008)
F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland,
K. E. Ranaghan, M. Schütz, S. Thiel, Walter Thiel and H.-J. Werner
High-Accuracy Computation of Reaction Barriers in Enzymes
Angew. Chemie 118, 7010 (2006)
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