Modeling Fluorine-Specific Interactions in Protein-Environments (A05)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 387284271

In project A5|Keller, the Fluorine-Specific interactions between fluorinated biomolecules and solvent-molecules or proteins are modeled. Phosphotyrosinemimetics with a pentafluorophosphate group (PF5) in-stead of a phosphate group are investigated through molecular dynamics simulations. The inhibitor strength of BPTI (bovine pancreatic trypsin inhibitor) with respect to trypsin can be modulated by replacing one Lysine with α-aminobutyric acid (Abu) and fluorinated derivatives of it. For fluorinated BPTI-trypsin-complexes, the configu-rational entropies and the entropies of the solvation shells are determined.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1349: Fluorine-Specific Interactions: Fundamentals and Functions
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Bettina Keller