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Trinity College Dublin

B3LYP Analysis of Minor groove binders

Research Field: 
Life Sciences
Resource Type: 
Compute
Lead PI: 
Dr Isabel Rozas
Abstract: 
Minor groove binder molecules represent potential anticancer drugs which interact with DNA to stablise the double helix and thereby reduce the rate of cellular replication. The energetics of the interactions involved are being studied by our group through the combined application of B3LYP DFT and molecular docking studies.
Start Date: 
04/2010
Duration: 
12.00months

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