Computerchemie und Biochemie

Publikationen

2017

Lipoxygenase 2 from Cyanothece sp controls dioxygen insertion by steric shielding and substrate fixation
J. Newie, P. Neumann, M. Werner, R. A. Mata, R. Ficner and I. Feussner
Scientific Reports 7, 2069 (2017)

Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation
T. H. Meyer, W. Liu, M. Feldt, A. Wuttke, R. A. Mata and L. Ackermann
Chem. Eur. J. 23, 5443-5447 (2017)

High level potential energy surface and mechanism of Al(CH3)(2)OCH3-promoted lactone polymerization: initiation and propagation
S. Vogt-Geisse, R. A. Mata and A. Toro-Labbe
Phys. Chem. Chem. Phys. 19, 8989-8999 (2017)

Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase
M. Paulikat, C. Wechsler, K. Tittmann and R. A. Mata
Biochemistry 56, 1854-1864 (2017)

Visualizing dispersion interactions through the use of local orbital spaces
A. Wuttke and R. A. Mata
J. Comput. Chem. 38, 15-23 (2017)

2016

The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design
J. Schrader, F. Henneberg, R. A. Mata, K. Tittmann, T. R. Schneider, H. Stark, G. Bourenkov and A. Chari
Science 353, 594-598 (2016)

Internal Dynamics and Guest Binding of a Sterically Overcrowded Host
S. Löffler, J. Lübben, A. Wuttke, R. A. Mata, M. John, B. Dittrich and G. H. Clever
Chem. Science 7, 4676-4684 (2016)

Solution Structures of Hauser Base iPr2NMgCI and Turbo-Hauser Base iPr2NMgCl x LiCl in THF and the Influence of LiCI on the Schlenk-Equilibrium
R. Neufeld, T. L. Teuteberg, R. Herbst-Irmer, R. A. Mata and D. Stalke
J. Am. Chem. Soc. 138, 4796-4806 (2016)

Highly Selective and Sensitive Fluorescene Detection of Zn2+ and Cd2+ Ions by an Acridine Sensor
A. Visscher, S. Bachmann, C. Schnegelsberg, T. Teuteberg, R. A. Mata and D. Stalke
Dalton Trans. 45, 5689-5699 (2016)

2015

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