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Mercator Fellow

Computaitonal Photochemistry of Photoreceptor Proteins

Principal Investigators: Dr. Igor Schapiro (HUJI)

The Mercator project comprises accurate excited state calculations of chromophore-protein complexes and their dynamics. For this purpose a multiscale approach is used which is based on a combination of accurate ab initio calculation applied to the chromophore with a description of the surrounding protein using a lower level of theory, namely a classical force field. In order to study dynamics in the excited state non-adiabatic molecular dynamics simulations will be carried out. The aim is to simulate the ultrafast photo-induced processes and to obtain a detailed understanding of the molecular mechanism. Potential cooperation is conceivable with other SFB projects in the research area B “Chromophore-driven protonation dynamics – photoreceptors” and computational modelling in section C "The bridge toward fundamental processes - theory".



  • Ehrenberg, D., Krause, N., Saita, M., Bamann, C., Kar, R.K., Hoffmann, K., Heinrich, D., Schapiro, I.Heberle, J., and Schlesinger, R. (2019) Atomistic insight into the role of threonine 127 in the functional mechanism of channelrhodopsin-2. Appl. Sci., 9 (22), 4905; https://doi.org/10.3390/app9224905.

  • Guo, Y., Wolff, F. E., Schapiro, I., Elstner, M., Marazzi, M. (2018). Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2. Phys Chem Chem Phys 20, 27501-27509, doi: 10.1039/c8cp05210g.

  • Nogly, P., Weinert, T., James, D., Carbajo, S., Ozerov, D., Furrer, A., Gashi, D., Borin, V., Skopintsev, P., Jaeger, K., Nass, K., Bath, P., Bosman, R., Koglin, J., Seaberg, M., Lane, T., Kekilli, D., Brunle, S., Tanaka, T., Wu, W., Milne, C., White, T., Barty, A., Weierstall, U., Panneels, V., Nango, E., Iwata, S., Hunter, M., Schapiro, I., Schertler, G., Neutze, R., and Standfuss, J. (2018). Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science 361, 6398.

  • Schnedermann, C., Yang, X., Liebel, M., Spillane, K. M., Lugtenburg, J., Fernandez, I., Valentini, A., Schapiro, I., Olivucci, M., Kukura, P., Mathies, R. A. (2018). Evidence for a vibrational phase isotope effect on the photochemistry of vision. Nature Chemistry, 2018, 10, 449-455, doi: 10.1038/s41557-018-0014-y.

  • Wiebeler, Ch., Rao, A. G., Gärtner, W., and Schapiro, I. (2018). The Effective Conjugation Length is Responsible for the Red/Green Spectral Tuning in the Cyanobacteriochrome Slr1393g3. Angewandte Chemie 58(7), 1934-1938, doi: org/10.1002/anie.201810266.
  • Xu, X., Port, A., Wiebeler, Ch., Kai-Hong Zhao, K.-H., Schapiro, I., and Gärtner, W. (2020). Structural elements regulating the photochromicity in a cyanobacteriochrome. PNAS117 (5)2432-2440, doi: 10.1073/pnas.1910208117.