Theoretical Investigations of Binding and Reaction Processes in Enzyme Cavities (C08)

• Subject Area: Biophysics ; Biochemistry
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 27112786

In this project we will optimize the accuracy of efficient methods for the calculation of binding affinities and reaction mechanisms in enzymatic pockets. For this purpose we plan to establish an optimization procedure for a system-specific parameterization of semiempirical methods in the context of QM/MM approaches and to optimize the HADES implicit solvation model for its general applicability in biomolecular applications. This work will be performed in the context of collaboration projects within the SFB, in which established methods and the new, optimized approaches will be used to elucidate molecular mechanisms in enzymes.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 749: Dynamics and Intermediates of Molecular Transformations
• Applicant Institution: Ludwig-Maximilians-Universität München
• Co-Applicant Institution: Technische Universität München (TUM)
• Project Head: Professorin Dr. Iris Antes (†)