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BP: Fachverband Biologische Physik

BP 7: Posters: Proteins

BP 7.3: Poster

Monday, March 26, 2012, 17:30–19:30, Poster A

Simulating the infrared spectra of solvated molecules — •Jonathan Brox, Sebastian Waltz, Maja Kobus, and Gerhard Stock — Biomolecular Dynamics, Physikalisches Institut, Universität Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg

Advances in time-dependent two dimensional infrared spectroscopy (IR) give the possibility to resolve structural dynamics peptides and proteins in real time. In particular, the spectrum of the amide I mode is a sensitive probe for conformational dynamics. To model IR spectra, we need to calculate the instantaneous vibrational frequency. We simulate small peptides in water to estimate the intra- and intermolecular contributions to the frequency shift. Established models describe the influence of the solvent during the simulation to the amide I band in different ways. In this talk, we will compare first results from a force-field based ansatz by D. Oxtoby [1] with an ab initio based method [2] and an empirical map [3].
D. Oxtoby, Annu. Rev. Phys. Chem. 32, 77 (1981)
R. Gorbunov, D. Kosov and G. Stock, J.Chem. Phys. 2005, 122, 224904
L. Wang, C. Middleton, M. Zanni and J. Skinner, J. Phys. Chem. B 2011, 115, 3713