Publications
Journal Article (23)
2007
Journal Article
Yurchenko, S. N.; Thiel, W.; ; ; New Potential Energy Surfaces for the (X)over-Tilde and (A)over-Tilde States of CH₂⁺. Molecular Physics 2007, 105, 1369–1376.
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Journal Article
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.
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Journal Article
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.
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Journal Article
Fürstner, A.; Kirk, D.; Fenster, M. D. B.; Aïssa, C.; De Souza, D.; Nevado, C.; Tuttle, T.; Thiel, W.; Latrunculin Analogues with Improved Biological Profiles by "Diverted Total Synthesis": Preparation, Evaluation, and Computational Analysis. Chemistry – A European Journal 2007, 13, 135–149.
Journal Article
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.
Journal Article
Kästner, J.; Thiel, S.; Senn, H. M.; ; 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.
Journal Article
Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods. Theoretical Chemistry Accounts 2007, 118, 837–844.
Journal Article
Khelashvili, G.; ; ; ; ; ; Thiel, W.; Quantum Mechanics/Molcular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin. Biophysical Journal 2007, 93, 1885–1894.
Journal Article
Thiel, W.; Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin. Biophysical Journal 2007, 93, 1885–1894.
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Journal Article
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.
Journal Article
Reetz, M. T.; ; ; Vogel, A.; ; ; 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.
Journal Article
Senn, H. M.; Thiel, W. QM/MM Studies of Enzymes. Current Opinion in Chemical Biology 2007, 11, 182–187.
Journal Article
Tuttle, T.; ; Thiel, W.; 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.
Journal Article
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.
Journal Article
Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; ; Mechanism of Olefin Hydrosilylation Catalyzed by [RuCl(NCCH₃)₅]⁺: A DFT Study. Journal of Organometallic Chemistry 2007, 692, 2282–2290.