Publications

Altun, A.; Shaik, S.; Thiel, W. What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron-Oxo Intermediates. Journal of the American Chemical Society 2007, 129, 8978–8987.

Bunker, P. R.; Kraemer, W. P.; Yurchenko, S. N.; Thiel, W.; Neese, C. F.; Gottfried, J. L.; Jensen, P. New Potential Energy Surfaces for the (X)over-Tilde and (A)over-Tilde States of CH₂⁺. Molecular Physics 2007, 105, 1369–1376.

Cao, Z.; Mo, Y.; Thiel, W. Deprotonation Mechanism of NH₄⁺ in the Escherichia Coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations. Angewandte Chemie-International Edition 2007, 46, 6811–6815.

Cao, Z.; Mo, Y.; Thiel, W. Deprotonation Mechanism of NH₄⁺ in the Escherichia Coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations. Angewandte Chemie 2007, 119, 6935–6939.

Fürstner, A.; Kirk, D.; Fenster, M. D. B.; Aïssa, C.; De Souza, D.; Nevado, C.; Tuttle, T.; Thiel, W.; Müller, O. Latrunculin Analogues with Improved Biological Profiles by "Diverted Total Synthesis": Preparation, Evaluation, and Computational Analysis. Chemistry – A European Journal 2007, 13, 135–149.

Ganguly, B.; Koley, D.; Thiel, W. Intra-Annular Cyclophane Diamines as Proton Sponges: a Computational Study. Tetrahedron 2007, 63, 7970–7976.

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. Combined QM/MM Molecular Dynamics Study on a Condensed-Phase S_N2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization. Journal of Chemical Theory and Computation 2007, 3, 1499–1509.

Jose, D. A.; Kar, P.; Koley, D.; Ganguly, B.; Thiel, W.; Ghosh, H. N.; Das, A. Phenol- and Catechol-Based Ruthenium(II) Polypyridyl Complexes as Colorimetric Sensors for Fluoride Ions. Inorganic Chemistry 2007, 46, 5576–5584.

Karafilidis, C.; Angermund, K.; Gabor, B.; Rufińska, A.; Mynott, R. J.; Breitenbruch, G.; Thiel, W.; Fink, G. Helical Microstructure of Polynorbornene. Angewandte Chemie-International Edition 2007, 46, 3745–3749.

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding. Journal of Chemical Theory and Computation 2007, 3, 1064–1072.

Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods. Theoretical Chemistry Accounts 2007, 118, 837–844.

Khelashvili, G.; Behrens, S.; Hinsch, A.; Habicht, W.; Mroginski, M. A.; Mark, F.; Thiel, W.; Hildebrandt, P. Quantum Mechanics/Molcular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin. Biophysical Journal 2007, 93, 1885–1894.

Mladenovic, M.; Schirmeister, T.; Thiel, S.; Thiel, W.; Engels, B. About the Importance of the Active Site Histidine for the Activity of Epoxide or Aziridine Based Inhibitors of Cysteine Proteases. ChemMedChem 2007, 2, 120–128.

Mroginski, M. A.; Mark, F.; Thiel, W.; Hildebrandt, P. Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin. Biophysical Journal 2007, 93, 1885–1894.

Otte, N.; Scholten, M.; Thiel, W. Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective. Journal of Physical Chemistry A 2007, 111, 5751–5755.

Reetz, M. T.; Puls, M.; Carballeira, J. D.; Vogel, A.; Jaeger, K.-E.; Eggert, T.; Thiel, W.; Bocola, M.; Otte, N. Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity. ChemBioChem 2007, 8, 106–112.

Senn, H. M.; Thiel, W. QM/MM Studies of Enzymes. Current Opinion in Chemical Biology 2007, 11, 182–187.

Tuttle, T.; Kraka, E.; Thiel, W.; Cremer, D. A QM/MM Study of the Bergman Reaction of Dynemicin a in the Minor Groove of DNA. Journal of Physical Chemistry B 2007, 111, 8321–8328.

Tuttle, T.; Thiel, W. Substrate Orientation in 4-Oxalocrotonate Tautomerase and its Effect on QM/MM Energy Profiles. Journal of Physical Chemistry B 2007, 111, 7665–7674.

Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J. Mechanism of Olefin Hydrosilylation Catalyzed by [RuCl(NCCH₃)₅]⁺: A DFT Study. Journal of Organometallic Chemistry 2007, 692, 2282–2290.