Berlin 2015 – scientific programme

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BP: Fachverband Biologische Physik

BP 17: Posters: Protein structure and dynamics

BP 17.22: Poster

Monday, March 16, 2015, 17:30–19:30, Poster A

Free Energy Decomposition: A Model System with Focus on Entropic Contributions of Water — •Jonas Landsgesell and Jens Smiatek — Stuttgart

This contribution focuses on the application of free energy decomposition to investigate the entropic contributions of water to the folding of the beta hairpin HP7 and its mutants by simulations in explicit water and vacuum. Free energy decomposition makes use of free energy landscapes which are obtained using all-atom molecular dynamics simulations together with umbrella sampling and WHAM. The chosen methods calculate entropy changes by using internal energy and free energy estimates. In agreement with experiments we find that the folding of the beta hairpin HP7 is mainly driven by enthalpic energy changes. The simulations of some mutants of HP7 show that the influence of the hydrophobic effect on protein folding can be increased by replacing less hydrophobic amino acids with more hydrophobic amino acids.