Publications of T. Graen

Graen, T.; Klement, R.; Grupi, A.; Haas, E.; Grubmüller, H.: Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem 19 (19), pp. 2507 - 2511 (2018)

Graen, T.; Inhester, L.; Clemens, M.; Grubmüller, H.; Groenhof, G.: The low barrier hydrogen bond in the photoactive yellow protein: A vacuum artifact absent in the crystal and solution. Journal of the American Chemical Society 138 (51), pp. 16620 - 16631 (2016)

Graen, T.; Grubmüller, H.: NuSol: Numerical solver for the 3D stationary nuclear Schrödinger equation. Computer Physics Communications 198, pp. 169 - 178 (2016)

Graen, T.; Höfling, M.; Grubmüller, H.: AMBER-DYES: Characterization of charge fluctuations and force field parameterization of fluorescent dyes for molecular dynamics simulations. Journal of Chemical Theory and Computation 10 (12), pp. 5505 - 5512 (2014)

Klement, R.; Graen, T. M. D.; Grupi, A.; Haas, E.; Grubmüller, H.: Structural dynamics of monomeric alpha-synuclein on the ps-mu s time scale derived from MD simulations. 19th IUPAB Congress / 11th EBSA Congress, Edinburgh, Scotland, July 16, 2017 - July 20, 2017. European Biophysics Journal 46 (Suppl_1), p. S206 - S206 (2017)

Klement, R.; Graen, T.; Grupi , A.; Haas, E.; Grubmüller, H.: Molecular dynamics simulations of alpha-synuclein ensemble FRET measurements from different force fields. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, February 27, 2016 - March 02, 2016. Biophysical Journal 110 (Suppl 1), 3 Ed., p. 551A - 551A (2016)

Graen, T.; Grubmüller, H.: Lifting constraints in protein molecular dynamics simulations. 58th Annual Meeting of the Biophysical-Society, San Francisco, CA, February 15, 2014 - February 19, 2014. Biophysical Journal 106 (Suppl. 1), p. 405a - 405a (2014)

Graen, T. M. D.; Grubmüller, H.: Heat transfer pathways in proteins. 57th Annual Meeting of the Biophysical-Society, Philadelphia/PA, February 02, 2013 - February 06, 2013. Biophysical Journal 104 (Supplement 1), 2 Ed., p. 685A - 685A (2013)

Graen, T.: Coupling of quantum and classical degrees of freedom in protein simulations. Dissertation, Georg-August-Universität, Göttingen (2015)

Graen, T.: Anharmonic infrared spectra from short QM/MM simulations. Master, Vrije Universität Amsterdam, Amsterdam (2011)

Graen, T.: Dye'ing for FRET: The HTH motif in smFRET-MD simulation. Bachelor, Georg-August-Universität Göttingen, Göttingen (2009)