T
HOMAS
E.
E
XNER
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pharmACOphore
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ESEARCH
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Quantum Chemistry of Large Systems
•
Adjustable Density Matrix Assembler
•Border-Region Treatment in QM/MM
•NMR Chemical Shift Calculation
Molecular Recognition - Docking
•
PLANTS
•Docking with NMR-Constraints
•
SPORES
•
Ligand-Based Design: pharmACOphore
Structure Prediction Based on NMR-Constraints
Molecular Dynamics
•DNA Polymerases
•DNA Quadruplexes
•Coiled-Coils
thomas.exner@uni-konstanz.de
last update: Mar 20, 2012