Computerchemie und Biochemie

Publikationen

2018

The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking
D. Bernhard, F. Dietrich, M. Fatima, C. Pérez, H. C. Gottschalk, A. Wuttke, R. A. Mata, M. A. Suhm, M. Schnell and M. Gerhards
Beilstein J. Org. Chem. 14, 1642–1654 (2018)

QM/MM study of the reaction mechanism of sulfite oxidase
O. Caldararu, M. Feldt, D. Cioloboc, M.-C. van Severen, K. Starke, R. A. Mata, E. Nordlander and U. Ryde
Scientific Reports 8, 4684 (2018)

The furan microsolvation blind challenge for quantum chemical methods: First steps
H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kroger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke and R. A. Mata
J. Chem. Phys. 148, 014301 (2018)

2017

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program
J. Feldt, S. Miranda, F. Pratas, N. Roma, P. Tomas and R. A. Mata
J. Chem. Phys. 147, 244105 (2017)

Pairwise H-2/D-2 Exchange and H-2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides
D.-H. Manz, P.-C. Duan, S. Dechert, S. Demeshko, R. Oswald, M. John, R. A. Mata and F. Meyer
J. American Chem. Soc. 139, 16720-16731 (2017)

Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage
S. Loeffler, A. Wuttke, B. Zhang, J. J. Holstein, R. A. Mata and G. H. Clever
Chem. Communications 53, 11933-11936 (2017)

Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms
S. Miranda, J. Feldt, F. Pratas, R. A. Mata, N. Roma and P. Tomas,
Intern. J. of high Performance Comp. Applications, 31, 499-516 (2017)

Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters
M. Krick, J. J. Holstein, A. Wuttke, R. A. Mata and G. H. Clever
Eur. J. Org. Chem. 34, 5141–5146 (2017)

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
R. A. Mata and M. A. Suhm
Angew. Chem.-Int. Ed. 56, 11011-11018 (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)

Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction
A. Wilting, T. Stolper, R. A. Mata and I. Siewert
Inorg. Chem. 56, 4176-4185 (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

2014

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