Analysis of enzymatic processes using linear-scaling quantum-chemical methods (C07)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 27112786

The main goal of the project is to employ linear-scaling quantum-chemical (QM) and QM/MM (QM/ molecular mechanical) methods for studying the mechanisms behind active DNA demethylation that plays a fundamental role in gene expression and the differentiation of stem cells.With the QM/MM calculations we aim for an understanding of the binding affinities and catalytic activities of enzymes that are involved in processing epigenitically modified DNA bases.Here, the linear-scaling techniques allow for an accurate electronic treatment of more than 1000 atoms for describing the catalytic center of such enzymes.Another part of the project is to use quantum chemical investigations for developing a reactivity scale for molecules as electrophiles in the active site of enzymes. Here, the ultimate goal is to design effective, irreversibly binding antibiotics.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 749: Dynamics and Intermediates of Molecular Transformations
• Major Instrumentation: GPU-Cluster
• Instrumentation Group: 7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner
• Applicant Institution: Ludwig-Maximilians-Universität München
• Project Head: Professor Dr. Christian Ochsenfeld