Lešnik, S.; Bren, U.; Domratcheva, T.; Bondar, A.-N.: Fentanyl and the fluorinated fentanyl derivative NFEPP elicit distinct hydrogen-bond dynamics of the opioid receptor. Journal of Chemical Information and Modeling 63 (15), pp. 4732 - 4748 (2023)

Bezchastnov, V.; Domratcheva, T.: Quantum-mechanical insights into the anisotropic response of the cryptochrome radical pair to a weak magnetic field. The Journal of Chemical Physics 158 (3), 034303 , pp. 034303 -1 - 034303 -13 (2023)

Hontani, Y.; Mehlhorn, J.; Domratcheva, T.; Beck, S.; Kloz, M.; Hegemann, P.; Mathes, T.; Kennis, J. T. M.: Spectroscopic and computational observation of glutamine tautomerization in the blue light sensing using flavin domain photoreaction. Journal of the American Chemical Society 145 (2), pp. 1040 - 1052 (2023)

Weik, M.; Domratcheva, T.: Insight into the structural dynamics of light sensitive proteins from time-resolved crystallography and quantum chemical calculations. Current Opinion in Structural Biology 77, 102496, pp. 1 - 12 (2022)

Giannos, T.; Lešnik, S.; Bren, U.; Hodošček, M.; Domratcheva, T.; Bondar, A.-N.: CHARMM force-field parameters for morphine, heroin, and oliceridine, and conformational dynamics of opioid drugs. Journal of Chemical Information and Modeling 61 (8), pp. 3964 - 3977 (2021)

Grigorenko, B. L.; Domratcheva, T.; Polyakov, I. V.; Nemukhin, A. V.: Protonation states of molecular groups in the chromophore-binding site modulate properties of the reversibly switchable fluorescent protein rsEGFP2. The Journal of Physical Chemistry Letters 12, pp. 8263 - 8271 (2021)

Sorigué, D.; Hadjidemetriou, K.; Blangy, S.; Gotthard, G.; Bonvalet, A.; Coquelle, N.; Samire, P.; Aleksandrov, A.; Antonucci, L.; Benachir, A. et al.; Boutet, S.; Byrdin, M.; Cammarata, M.; Carbajo, S.; Cuiné, S.; Doak, R. B.; Foucar, L.; Gorel, A.; Grünbein, M.; Hartmann, E.; Hienerwadel, R.; Hilpert, M.; Kloos, M.; Lane, T. J.; Légeret, B.; Legrand, P.; Li-Beisson, Y.; Moulin, S. L. Y.; Nurizzo, D.; Peltier, G.; Schirò, G.; Shoeman, R. L.; Sliwa, M.; Solinas, X.; Zhuang, B.; Barends, T. R. M.; Colletier, J.-P.; Joffre, M.; Royant, A.; Berthomieu, C.; Weik, M.; Domratcheva, T.; Brettel, K.; Vos, M. H.; Schlichting, I.; Arnoux, P.; Müller, P.; Beisson, F.: Mechanism and dynamics of fatty acid photodecarboxylase. Science 372 (6538), eabd5687, pp. 1 - 13 (2021)

Mroginski, M.-A.; Adam, S.; Amoyal, G. S.; Barnoy, A.; Bondar, A.-N.; Borin, V. A.; Church, J. R.; Domratcheva, T.; Ensing, B.; Fanelli, F. et al.; Ferré, N.; Filiba, O.; Pedraza-González, L.; González, R.; González-Espinoza, C. E.; Kar, R. K.; Kemmler, L.; Kim, S. S.; Kongsted, J.; Krylov, A. I.; Lahav, Y.; Lazaratos, M.; NasserEddin, Q.; Navizet, I.; Nemukhin, A.; Olivucci, M.; Olsen, J. M. H.; de Ortíz, A. P. A.; Pieri, E.; Rao, A. G.; Rhee, Y. M.; Ricardi, N.; Sen, S.; Solov'yov, I. A.; Vico, L. D.; Wesolowski, T. A.; Wiebeler, C.; Yang, X.; Schapiro, I.: Frontiers in multiscale modeling of photoreceptor proteins. Photochemistry and Photobiology 97 (2), pp. 243 - 269 (2021)

Gromov, E. V.; Domratcheva, T.: Four resonance structures elucidate double-bond isomerisation of a biological chromophore. Physical Chemistry Chemical Physics 22 (16), pp. 8535 - 8544 (2020)

Nass Kovács, G.; Colletier, J.-P.; Grünbein, M. L.; Yang, Y.; Stensitzki, T.; Batyuk, A.; Carbajo, A.; Doak, R. B.; Ehrenberg, D.; Foucar, L. et al.; Gasper, R.; Gorel, A.; Hilpert, M.; Kloos, M.; Koglin, J. E.; Reinstein, J.; Roome, C. M.; Schlesinger, R.; Seaberg, M.; Shoeman, R. L.; Stricker, M.; Boutet, S.; Haacke , S.; Heberle, J.; Heyne, K.; Domratcheva, T.; Barends, T. R.M.; Schlichting, I.: Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin. Nature Communications 10, 3177, pp. 1 - 17 (2019)

Domratcheva, T.; Schlichting, I.: Spiers Memorial Lecture. Introductory lecture: the impact of structure on photoinduced processes in nucleic acids and proteins. Faraday Discussions 207, pp. 9 - 26 (2018)

Jian, Y.; Maximowitsch, E.; Liu, D.; Adhikari, S.; Li, L.; Domratcheva, T.: Indications of 5' to 3' interbase electron transfer as the first step of pyrimidine dimer formation probed by a dinucleotide analog. Chemistry – A European Journal 23 (31), pp. 7526 - 7537 (2017)

Khrenova, M. G.; Domratcheva, T.; Nemukhin, A. V.: Molecular mechanism of the dark-state recovery in BLUF photoreceptors. Chemical Physics Letters 676, pp. 25 - 31 (2017)

Wijaya, I. M. M.; Domratcheva, T.; Iwata, T.; Getzoff, E. D.; Kandori, H.: Singlehydrogen bond donation from flavin N5 to proximal asparagine ensures FAD reduction in DNA photolyase. Journal of the American Chemical Society 138 (13), pp. 4368 - 4376 (2016)

Domratcheva, T.; Hartmann, E.; Schlichting, I.; Kottke, T.: Evidence for tautomerisation of glutamine in BLUF blue light receptors by vibrational spectroscopy and computational chemistry. Scientific Reports 6, 22669 , pp. 1 - 14 (2016)

Solov'yov, I. A.; Domratcheva, T.; Schulten, K.: Separation of photo-induced radical pair in cryptochrome to a functionally critical distance. Scientific Reports 4, 3845, pp. 1 - 8 (2014)

Shahi, A. R. M.; Domratcheva, T.: Challenges in computing electron-transfer energies of DNA repair using hybrid QM/MM models. Journal of Chemical Theory and Computation 9 (10), pp. 4644 - 4652 (2013)

Udvarhelyi, A.; Domratcheva, T.: Glutamine rotamers in BLUF photoreceptors: a mechanistic reappraisal. Journal of Physical Chemistry B 117 (10), pp. 2888 - 2897 (2013)

Khrenova, M. G.; Nemukhin, A. V.; Domratcheva, T.: Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors. Journal of Physical Chemistry B 117 (8), pp. 2369 - 2377 (2013)

Solov'yov, I. A.; Domratcheva, T.; Moughal Shahi, A. R.; Schulten, K.: Decrypting cryptochrome: revealing the molecular identity of the photoactivation reaction. Journal of the American Chemical Society 134 (43), pp. 18046 - 18052 (2012)