Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers

Journal of Molecular Modeling

Volumn 16, Issue 4, 2010, Pages 749-757

  Delchev, Vassil B ^a  

^a NONE

Author keywords

Deoxyuridine; DFT calculation; Excitation energy; Excited state; Proton transfer; Uridine

Indexed keywords

DEOXYURIDINE; URIDINE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; EXCITATION; ISOMER; MOLECULAR STABILITY; PRIORITY JOURNAL; PROTON TRANSPORT; CHEMISTRY; ELECTRON; ISOMERISM; THERMODYNAMICS;

DEOXYURIDINE; ELECTRONS; ISOMERISM; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTONS; THERMODYNAMICS; URIDINE;

EID: 77954601917     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0593-z     Document Type: Article

References (24)

1. Hosein S (2004) Canadian AIDS Treatment Information Exchange (http://www.thebody.com/content/art30244.html accessed: 14.07.2009).
2. Walker UA, Langmann P, Miehle N, Zilly M, Klinker H, Petschner F (2004) AIDS 187:1085-1086.
3. Dagan T, Sable C, Bray J, Gerschenson M (2002) Mitochondrion 1:397-412.
4. Carlezon WA Jr, Mague SD, Parow AM, Stoll AL, Cohen BM, Renshaw PF (2005) Biol Psychiatry 57:343-350.
5. Nicholas RA, Watt WC, Lazarowski ER, Li Q, Harden K (1996) Mol Pharmacol 50:224-229.
6. Qu W, Tabisz GC (2006) J Chem Phys 124:184305-184314.
7. Bureekaew S, Hasegawa J, Nakatsuji H (2006) Chem Phys Lett 425:367-371.
8. Merchan M, Gonzalez-Luque R, Climent T, Serrano-Andres L, Rodriguez E, Reguero M, Pelaez D (2006) J Phys Chem, B 110:26471-26476.
9. Matsika S (2004) J Phys Chem A 108:7584-7590.
10. Santoro F, Barone V, Gustavsson T, Improta R (2006) J Am Chem Soc 128:16312-16322.
11. Lorentzon J, Fülscher MP, Ross BO (1995) J Am Chem Soc 117:9265-9273.
12. Mezzache S, Alves S, Pepe C, Quelquejeu M, Fournier F, Valery JM, Tabet JC (2005) J Mass Spectrom 40:722-730.
13. Green EA, Rosenstein RD, Shiono R, Abraham DJ (1975) Acta Cryst B 31:102-107.
14. Rahman A, Wilson HR (1972) Acta Cryst B 28:2260-2270.
15. Ivanov AY, Krasnokutski SA, Sheina G, Blagoi YP (2003) Spectrochim Acta A 59:1959-1973.
16. Atkins PW (1986) Physical chemistry, 3rd edn. Oxford University Press, Oxford.
17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, Rev A.7. Gaussian Inc, Pittsburgh PA.
18. Zhurko GA, Zhurko DA (2007) ChemCraft, ver 1.5 (build 282). http://www.softpedia.com/.
19. Clark LB, Peschel GG, Tinoco I Jr (1965) J Phys Chem 69:3615- 3618.
20. Okahata Y, Nakayama H (2000) In: abstacts, 15th Symposium on Biofunctional Chemistry, pp 128-129.
21. Nakayama H, Ohno H, Okahata Y (2001) Chem Commun (Camb) 21:2300-2301.
22. Miles DW, Robins RK, Eyring H (1967) Proc Natl Acad Sci USA 57:1139-1145.
23. Hammond GS (1955) J Am Chem Soc 77:334-338.
24. Leffler JE (1953) Science 117:340-341.