Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases

Journal of Chemical Theory and Computation

Volumn 3, Issue 3, 2007, Pages 1212-1222

  Gossens, Christian ^a   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34547795624     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct6003577     Document Type: Article

References (44)

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43. In the absence of explicit solvent we decided neither to investigate the binding energies of the chloro species nor of the deprotonated N3-thymine species as both would involve the high energies of unsolvated negatively charged ligands.
44. 3)CMP and Ru-N3CMP but no one to Ru-O2CMP. Unfortunately, the same experiment with cytidine could not be performed due to the low concentration of the product (ref 42). An experiment with the pure nucleobase cytosine (as in our calculation) was not performed.