Laboratoire Francis PERRIN
URA CNRS-CEA 2453
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“What tells us accurate interaction energies of DNA base pairs and amino acid pairs about stability of DNA and proteins” Séminaires SPAM LFP
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26/10/2006 à 11h00
LIDYL Bât 522, p 138 CEA-Saclay
Pavel HOBZA Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic
Structures and interaction energies of non-covalently bound molecular clusters playing a role
in bio disciplines are investigated. Specifically, we consider H-bonded and stacked structures
of DNA base pairs and amino acid pairs. Structure of pairs is either optimized or taken from
experiment. Benchmark stabilization energies of complexes are determined as the Complete Basis Set (CBS) limit of the CCSD(T) calculations. Resulting stabilization energies of H-bonded and stacked pairs are very large, much larger than considered before.
Calculated stabilization energies together with solvation energies are used for prediction of
stability of DNA oligomers and good agreement between theoretical and experimental values resulted.
The success and failure of the wave function theory and density function theory for complexes investigated is discussed.