Publications of Rong-Zhen Liao

Liao, R.-Z.; Thiel, W. Convergence in the QM-only and QM/MM Modeling of Enzymatic Reactions: A Case Study for Acetylene Hydratase. Journal of Computational Chemistry 2013, 34, 2389–2397.

Liao, R.-Z.; Thiel, W. On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase. The Journal of Physical Chemistry B 2013, 117, 3954–3961.

Liao, R.-Z.; Thiel, W. Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations. The Journal of Physical Chemistry B 2013, 117, 1326–1336.

Liao, R.-Z. Why is the Molybdenum-Substituted Tungsten-Dependent Formaldehyde Ferredoxin Oxidoreductase not Active? A Quantum Chemical Study. Journal of Biological Inorganic Chemistry 2013, 18, 175–181.

Liao, R.-Z.; Thiel, W. Why Is the Oxidation State of Iron Crucial for the Activity of Heme-Dependent Aldoxime Dehydratase? A QM/MM Study. The Journal of Physical Chemistry B 2012, 116, 9396–9408.

Ai, Y.-J.; Fang, W.-H.; Liao, R.-Z.; Luo, Y. Theoretical Studies on Isomerization Mechanism of the Ortho-Green Fluorescent Protein Chromophore. Physical Chemistry Chemical Physics 2012, 14, 13409–13414.

Liao, R.-Z.; Thiel, W. Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase. Journal of Chemical Theory and Computation 2012, 8, 3793–3803.

Nordin, M.; Liao, R.-Z.; Ahlford, K.; Adolfsson, H.; Himo, F. Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2012, 4, 1095–1104.

Yang, L.; Liao, R.-Z.; Ding, W.-J.; Yu, J.-G.; Liu, K.; Liu, R.-Z. Why Calcium Inhibits Magnesium-Dependent Enzyme Phosphoserine Phosphatase? A Theoretical Study. Theoretical Chemistry Accounts 2012, 131, 1275.