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Modeling of biomolecular systemsPublications

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Publications

2009


Spectroelectrochemical Study of the [NiFe] Hydrogenase from Desulfovibrio vulgaris Miyazaki F in Solution and Immobilized on Biocompatible Gold Surfaces

Millo, D., Pandelia, M.-E., Utesch, T., Wisitruangsakul, N., Mroginski, M. A., Lubitz, W., Hildebrandt, P. and Zebger, I.

The Journal of Physical Chemistry B 113, 15344-15351. 2009

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Chromophore Structure of Cyanobacterial Phytochrome Cph1 in the Pr State: Reconciling Structural and Spectroscopic Data by QM/MM Calculations

Mroginski, M. A., von Stetten, D., Escobar, F. V., Strauss, H. M., Kaminski, S., Scheerer, P., Gunther, M., Murgida, D. H., Schmieder, P., Bongards, C., Gartner, W., Mailliet, J., Hughes, J., Essen, L. O. and Hildebrandt, P.

Biophysical Journal 96, 4153–4163. 2009

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Infrared Spectrum of Phosphoenol Pyruvate: Computational and Experimental Studies

Rudbeck, M. E., Kumar, S., Mroginski, M. A., Lill, S. O. N., Blomberg, M. R. A. and Barth, A.

Journal Of Physical Chemistry A 113, 2935–2942. 2009

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The Photoreactions of Recombinant Phytochrome CphA from the Cyanobacterium Calothrix PCC7601: A Low-Temperature UV-Vis and FTIR Study

Schwinte, P., Gartner, W., Sharda, S., Mroginski, M. A., Hildebrandt, P. and Siebert, F.

Photochemistry And Photobiology 85, 239–249. 2009

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The anomaly of the ν1-resonance Raman band of β-carotene in solution and in photosystem I and II

Tschirner, N., Brose, K., Schenderlein, M., Zouni, A., Schlodder, E., Mroginski, M. A., Hildebrandt, P. and Thomsen, C.

physica status solidi (b) 246, 2790–2793. 2009

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Resonance Raman spectra of beta-carotene in solution and in photosystems revisited: an experimental and theoretical study

Tschirner, N., Schenderlein, M., Brose, K., Schlodder, E., Mroginski, M. A., Thomsen, C. and Hildebrandt, P.

Phys. Chem. Chem. Phys. 11, 11471-11478. 2009

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2010

Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions

Kaminski, S., Gaus, M., Phatak, P., von Stetten, D., Elstner, M. and Mroginski, M. A.

Journal of Chemical Theory and Computation 6, 1240-1255. 2010

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Redox properties and catalytic activity of surface-bound human sulfite oxidase studied by a combined surface enhanced resonance Raman spectroscopic and electrochemical approach

Sezer, M., Spricigo, R., Utesch, T., Millo, D., Leimkuehler, S., Mroginski, M. A., Wollenberger, U., Hildebrandt, P. and Weidinger, I. M.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12, 7894-7903. 2010

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Raman Spectra of the Phycoviolobilin Cofactor in Phycoerythrocyanin Calculated by QM/MM Methods

Mroginski, M. A., Kaminski, S. and Hildebrandt, P.

CHEMPHYSCHEM 11, 1265-1274. 2010

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