Ab initio calculations on simple heterocycles and DNA base-pair triplets

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 123-129

  Paragi, G ^a   Van Alsenoy, C ^b   Penke, B ^a   Timar Z ^a  

^a UNIVERSITY OF SZEGED   (Hungary)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

Density functional theory; DNA; Hartree Fock; Heterocycles; Triplex

Indexed keywords

2 AMINOINDOLE; 2 AMINOPYRIDINE; 2 AMINOPYRROLE; 2 AMINOQUINOLINE; HETEROCYCLIC COMPOUND; PURINE DERIVATIVE; PYRROLE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; BASE PAIRING; CALCULATION; CONFERENCE PAPER; CONFORMATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND;

EID: 1642451876     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.021     Document Type: Conference Paper

References (7)

1. Francois J.C., Saisonbehmoaras T., Helene C. Nucleic Acids Res. 16:1988;11431.
2. Moser H.E., Dervan P.B. Science. 238:1987;645.
3. Guianvarc'h D., Fourrey J.L., Maurisse R., Sun H.S., Benhida R. Bioorg. Med. Chem. 11:2003;2751.
4. Sponer J., Hobza P. Encyclopedia of Computational Chemistry. 1998;Wiley, Chichester. 777 pp.
5. Fenyo R., Timár Z., Pálinkó I., Penke B. J. Mol. Struct. (THEOCHEM). 496:2000;101.
6. Paragi G., Pálinkó I., Van Alsenoy C., Gyémá nt I.K., Penke B., Timár Z. New J. Chem. 26:2002;1503.
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN'98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.