Regensburg 2013 – scientific programme

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BP: Fachverband Biologische Physik

BP 26: Posters: Biomaterials and Biopolymers (joint with CPP)

BP 26.9: Poster

Wednesday, March 13, 2013, 17:30–19:30, Poster C

Simulating peptide - ion interactions: choosing a realistic force field — •Jens Kahlen, Davide Donadio, and Christine Peter — Max Planck Institute for Polymer Research, Mainz, Germany

The impact of ions on biomolecules in solution can be tremendous. Classical atomistic simulations are a valuable tool to gain insight into this at a molecular level. However, a prerequisite for meaningful simulation results is a realistic description of the interactions between the different types of solutes. Recent publications (Reif, Hünenberger and Oostenbrink, J. Chem. Theory Comput. 2012, 8, 3705-3723) have shown that a careful reevaluation of the interaction parameters between charged amino acid side chains and ions is necessary. For many force fields, these specific interactions have been only marginally taken into account in the parametrization process. Therefore, well-established force fields may yield significant differences in the description of such systems. In view of the difficulties to directly compare the observed association behavior of the simulated compounds to experimental data, the aim of our work is to identify a systematic way of choosing a force field parametrization, which yields a realistic description. Based on the example of polyglutamate interacting with calcium ions we show how a comparison of simulation results to experimental thermodynamic data and DFT-based calculations can be applied to achieve this aim.