Publikationen

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.