Prof. Dr. Maria Andrea Mroginski

Research interests

  • vibrational and electronic properties of linear methine bridged tetrapyrroles
  • vibrational properties of transition metal complexes
  • biological photoreceptors
  • protein adsorption on surfaces of biological interest
  • molecular modelling and molecular dynamics simulations of biological macromolecules such as antimicrobial peptides
  • calculation of Raman and resonance Raman intensities

Research Units in UniSysCat

Awards (selection)

2016 Visiting Professor, research on hybrid QM/MM calculations on the a-carbonic anhydrase enzyme, Center for Theoretical Studies at the Indian Institute of Technology Kharagpur (India)
2001 Golden medal for the best qualification given by Facultad de Ciencias Exactas Naturales y Agrimensura de la Universidad Nacional del Nordeste (Argentina)

Prof. Dr. Maria Andrea Mroginski
TU Berlin
Institute of Chemistry, Office PC 14
Straße des 17. Juni 124
10623 Berlin
+49 (0)30 314-26500
andrea.mroginski(at)tu-berlin.de
www.biomodeling.tu-berlin.de

Publications (selection)

A. de Miguel, R. Tapia-Rojo, T. Utesch, M. A. Mroginski, Structure, dynamics and kinetics of two component Lanthibiotic Lichenicidin, PloS ONE 2017, 12, e0179962.

M. Sezer, A.-L. Woelke, E. W. Knapp, R. Schlesinger, M. A. Mroginski, I. M. Weidinger, Redox induced protonation of heme propionates in cytochrome c oxidase: insights from surface enhanced resonance Raman spectroscopy and QM/MM calculations, Biochimica et Biophysica Acta – Bioenergetics 2017, 1858, 103–108.

A. Ciaccafava, D. Tombolelli, L. Domnik, J. Fesseler, J.-H. Jeoung, H. Dobbek, M. A. Mroginski, I. Zebger, P. Hildebrandt, When the inhibitor tells more than the substrate: the cyanide-bound state of a carbon monoxide dehydrogenase, Chemical Science 2016, 7, 3162–3171.

M. Horch, T. Utesch, P. Hildebrandt, M. A. Mroginski, I. Zebger, Domain motions and electron transfer dynamics in 2Fe-superoxide reductase, Physical Chemistry Chemical Physics 2016, 18, 23053–23066.

D. Stöppler, C. Song, B.-J. van Rossum, M.-A. Geiger, C. Lang, M. A. Mroginski, A. P. Jagtap, S. T. Sigurdsson, J. Matysik, J. Hughes, H. Oschkinat, Dynamic nuclear polarization provides new insights into chromophore structure in phytochrome photoreceptors, Angewandte Chemie 2016, 128, 16251–16254.

N. Heidary, T. Utesch, M. Zerball, M. Horch, D. Millo, J. Fritsch, O. Lenz, R. von Klitzing, P. Hildebrandt, A. Fischer, M. A. Mroginski, I. Zebger, Orientation-controlled electrocatalytic efficiency of an adsorbed oxygen-tolerant hydrogenase, PLoS ONE 2015, 10, e0143101.

F. Velazquez Escobar, P. Piwowarski, J. Salewski, N. Michael, M. F. Lopez, A. Rupp, B. M. Qureshi, P. Scheerer, F. Bartl, N. Frankenberg-Dinkel, F. Siebert, M. A. Mroginski, P. Hildebrandt, A protonation-coupled feedback mechanism controls the signalling process in bathy phytochromes, Nature Chemistry 2015, 7, 423–430.

K. Hobiger, T. Utesch, G. Seebohm, M. A. Mroginski, T. Friedrich, Computational and functional analysis of the linker pivot in Ci-VSP: the key to unlock catalysis, PLoS ONE 2013, 8, e70272.

E. Siebert, M. Horch, Y. Rippers, J. Fritsch, S. Frielingsdorf, O. Lenz, F. Velazquez Escobar, F. Siebert, F. Lendzian, M. A. Mroginski, I. Zebger, P. Hildebrandt, Resonance Raman spectroscopy as a novel tool to monitor the active site of [NiFe] hydrogenases: new insights into structure and reactivity, Angewandte Chemie 2013, 52, 5162–5165.

M. A. Mroginski, QM/MM calculations of vibrational spectra, Encyclopedia Biophysics, 2012, Chapter 108, Doi 10.1007/978-3-642-16712-6, Springer-VerlagBerlin Heidelberg.