Project C2

Cover page of J. Comput. Chem. (Jan. 2015)

Cover page of J. Comput. Chem. (Jan. 2015) featuring the article by Galstyan and Knapp

Cover page of J. Comput. Chem. (Nov. 2015)

Cover page of J. Comput. Chem. (Nov. 2015) featuring the article by Sakalli and Knapp

Activated vectorial proton translocation in membrane proteins studied by computation of pKa and redox potential

Principal Investigator: Prof. Dr. Maria Andrea Mroginski (TU), Prof. Dr. Ernst-Walter Knapp (FU)

The C2 project investigates the protonation dynamics in two redox proteins, photosystem II and cytochrome c oxidase, by unraveling the interrelation between protonation states and redox potentials in electrostatic energy calculations, based on point-charge models and classical continuum electrostatics, in combination with quantum-chemical methods for co-factor oxidation states and redox potentials.In close cooperation with experimental projects, energetics and mechanisms of the coupling between electron and long-distance proton transfer are explored computationally and consequences of specific amino-acid mutations are elucidated.

Publications

2017 - 2019

Helabad, M.B., Ghane, T., Reidelbach, M., Woelke, A.L., Knapp, E.W., and Imhof, P. (2017). Protonation state-dependent communication in cytochrome c oxidase. Biophysical Journal 113, 817-828.

Kielb, P., Utesch, T., Kozuch, J., Jeoung, J.-H., Dobbek, H., Mroginski, M.A., Hildebrandt, P., and Weidinger, I. (2017). Switchable Redox Chemistry of the Hexameric Tyrosine-Coordinated Heme Protein. Journal of Physical Chemistry B 121, 3955-3964.

Rossini, E., Bochevarov, A. D., and Knapp, E.W. (2018). Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol. ACS Omega 3, 1653-1662.


Schmidt, A., Sauthof, L., Szczepek, M., Lopez, M., Velázquez, F., Qureshi, B. M., Michael, N., Buhrke, D., Stevens, T., Kwiatkowski, D., von Stetten, D., Mroginski, M.A., Krauß, N., Lamparter, T. , Hildebrandt, P., and Scheerer, P. (2018). Structural snapshot of a bacterial phytochrome in its functional intermediate state. Nature Commun 9, 4912.

Sezer, M., Woelke, A.-L., Knapp, E.W., Schlesinger, R., Mroginski, M.A., Weidinger, I.M. (2017). 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 (BBA) - Bioenergetics 1858, 103-108.

Song, C., Mroginski, M.A., Lang, C., Kopycki, J., Gartner, W., Matysik, J., and Hughes, J. (2018). 3D Structures of Plant Phytochrome A as Pr and Pfr From Solid-State NMR: Implications for Molecular Function. Front Plant Sci 9, 498.

Stensitzki, T., Yang, Y., Wölke, A.L., Knapp, E.-W., Hughes, J., Mroginski, M.A., and Heyne, K. (2017). Influence of Heterogeneity on the Ultrafast Photoisomerization Dynamics of Pfr in Cph1 Phytochrome. Photochemistry and Photobiology 93, 703-712.

Takiden, A., Velazquez-Escobar, F., Dragelj, J., Woelke, A.L., Knapp E.-W., Piwowarski, P., Bartl, F., Hildebrandt, P., and Mroginski, M.A. (2017). Structural and Vibrational Characterization of the Chromophore Binding Site of Bacterial Phytochrome Agp1. Photochemistry and Photobiology 93, 713-723.

2013 - 2016

Chernev, P., Zaharieva, I., Rossini, E., Galstyan, A., Dau, H., and Knapp, E.-W. (2016). Merging structural information from X-ray crystallography, quantum chemistry and EXAFS spectra: The oxygen-evolving complex in PSII. Journal of Physical Chemistry B 120, 10899-10922.

Galstyan, G., and Knapp, E.-W. (2015). Computing pKA values of hexa-aqua transition metal complexes. Journal of Computational Chemistry 36, 69-78.

Meyer, T., and Knapp, E.-W. (2014). Database of protein complexes with multivalent binding ability: Bival-bind. Proteins 82, 744-751.

Meyer, T., and Knapp, E.W. (2015). pK(a) Values in Proteins Determined by Electrostatics Applied to Molecular Dynamics Trajectories. J. Chem. Theory Comput. 11, 2827-2840.

Robertazzi, A., Galstyan, A., and Knapp, E.W. (2014). PSII manganese cluster: Protonation of W2, 05, 04 and His337 in the Si state explored by combined quantum chemical and electrostatic energy computations. Biochim. Biophys. Acta 1837, 1316-1321.

Robertazzi, A., Galstyan, A., and Knapp, E.W. (2014). Reprint of PSII Manganese Cluster: Protonation of W2, O5, O4 and His337 in the S1 state explored by combined quantum chemical and electrostatic energy computations. Biochim. Biophys. Acta 1837, 1389-1394.

Rossini, E., and Knapp, E.-W. (2016). Proton Solvation in Protic and Aprotic Solvents. Journal of Computational Chemsitry 37, 1082-1091.

Rossini, E., and Knapp, E.-W. (2016). Erratum: Proton Solvation in Protic and Aprotic Solvents [J. Comput. Chem. 2015, 37, 1082–1091]. Journal of Computational Chemsitry 37, 2163-2164.

Rossini, E., Netz, R.R., and Knapp, E.W. (2016). Computing pKa values in different solvents by electrostatic transformation. Journal of Chemical Theory and Computation 12, 3360-3369.

Sakalli, I., and Knapp, E.-W. (2015). pKA in proteins solving the Poisson–Boltzmann equation with finite elements. Journal of Computational Chemistry 36, 2147-2157.

Sakalli, I., Schoberl, J., and Knapp, E.W. (2014). mFES: A Robust Molecular Finite Element Solver for Electrostatic Energy Computations. Journal of Chemical Theory and Computation 10, 5095-5112.

Schlaich, A., Knapp, E.W., and Netz, R.R. (2016). Water Dielectric Effects in Planar Confinement. Physical Review Letters 117, 048001. [Link to news section.]

Woelke, A.L., Galstyan, G., Galstyan, A., Meyer, T., Heberle, J., and Knapp, E.-W. (2013). Exploring the Possible Role of Glu286 in CcO by Electrostatic Energy Computations Combined with Molecular Dynamics. Journal of Physical Chemistry B 117, 12432-12441.

Woelke, A.L., Galstyan, G., and Knapp, E.-W. (2014). Lysine 362 in cytochrome c oxidase regulates opening of the K-channel via changes in pK(A) and conformation. Biochimica et Biophysica Acta (BBA) - Bioenergetics 1837, 1998-2003.

Woelke, A.L., Kuehne, C., Meyer, T., Galstyan, G., Dernedde, J., and Knapp, E.-W. (2013). Understanding Selectin Counter-Receptor Binding from Electrostatic Energy Computations and Experimental Binding Studies. Journal of Physical Chemistry B 117, 16443-16454.

Woelke, A.L., Wagner, A., Galstyan, G., Meyer, T., and Knapp, E.-W. (2014). Proton Transfer in the K-Channel Analog of B-Type Cytochrome c Oxidase from Thermus thermophilus. Biophysical Journal 107, 2177-2184.