211 related articles for article (PubMed ID: 20066373)
1. Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods.
Alcolea Palafox M; Iza N
Phys Chem Chem Phys; 2010 Jan; 12(4):881-93. PubMed ID: 20066373
[TBL] [Abstract][Full Text] [Related]
2. Simulation of the first hydration shell of nucleosides D4T and thymidine: structures obtained using MP2 and DFT methods.
Palafox MA; Iza N; de la Fuente M; Navarro R
J Phys Chem B; 2009 Feb; 113(8):2458-76. PubMed ID: 19191569
[TBL] [Abstract][Full Text] [Related]
3. Hydration analysis of antiviral agent AZT by means of DFT and MP2 calculations.
Alcolea Palafox M; Talaya J
J Phys Chem B; 2010 Nov; 114(46):15199-211. PubMed ID: 21038904
[TBL] [Abstract][Full Text] [Related]
4. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution.
Hanus M; Ryjácek F; Kabelác M; Kubar T; Bogdan TV; Trygubenko SA; Hobza P
J Am Chem Soc; 2003 Jun; 125(25):7678-88. PubMed ID: 12812509
[TBL] [Abstract][Full Text] [Related]
5. Systematic study of the tautomerism of uracil induced by proton transfer. Exploration of water stabilization and mutagenicity.
Hu X; Li H; Liang W; Han S
J Phys Chem B; 2005 Mar; 109(12):5935-44. PubMed ID: 16851647
[TBL] [Abstract][Full Text] [Related]
6. Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium.
Zelený T; Hobza P; Kabelác M
Phys Chem Chem Phys; 2009 May; 11(18):3430-5. PubMed ID: 19421545
[TBL] [Abstract][Full Text] [Related]
7. Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis.
Brovarets' OO; Hovorun DM
J Biomol Struct Dyn; 2013; 31(8):913-36. PubMed ID: 22962845
[TBL] [Abstract][Full Text] [Related]
8. The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge.
Alagona G; Ghio C; Nagy PI
Phys Chem Chem Phys; 2010 Sep; 12(35):10173-88. PubMed ID: 20676455
[TBL] [Abstract][Full Text] [Related]
9. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine.
Rejnek J; Hanus M; Kabelác M; Ryjácek F; Hobza P
Phys Chem Chem Phys; 2005 May; 7(9):2006-17. PubMed ID: 19787906
[TBL] [Abstract][Full Text] [Related]
10. Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP.
Palafox MA
Phys Chem Chem Phys; 2014 Dec; 16(45):24763-83. PubMed ID: 25317835
[TBL] [Abstract][Full Text] [Related]
11. Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2'-deoxyuridine and the natural nucleoside 2'-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour.
Alcolea Palafox M
J Biomol Struct Dyn; 2014; 32(5):831-51. PubMed ID: 23731482
[TBL] [Abstract][Full Text] [Related]
12. An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous media.
Mishra SK; Mishra PC
J Comput Chem; 2002 Apr; 23(5):530-40. PubMed ID: 11948579
[TBL] [Abstract][Full Text] [Related]
13. Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.
Close DM; Crespo-Hernandez CE; Gorb L; Leszczynski J
J Phys Chem A; 2006 Jun; 110(23):7485-90. PubMed ID: 16759139
[TBL] [Abstract][Full Text] [Related]
14. Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study.
Kabelác M; Hobza P
J Phys Chem B; 2006 Jul; 110(29):14515-23. PubMed ID: 16854164
[TBL] [Abstract][Full Text] [Related]
15. Tautomeric equilibrium of uracil and thymine in model protein-nucleic acid contacts. Spectroscopic and quantum chemical approach.
Samijlenko SP; Yurenko YP; Stepanyugin AV; Hovorun DM
J Phys Chem B; 2010 Jan; 114(3):1454-61. PubMed ID: 20047292
[TBL] [Abstract][Full Text] [Related]
16. Role of histidine-85 in the catalytic mechanism of thymidine phosphorylase as assessed by targeted molecular dynamics simulations and quantum mechanical calculations.
Mendieta J; Martín-Santamaría S; Priego EM; Balzarini J; Camarasa MJ; Pérez-Pérez MJ; Gago F
Biochemistry; 2004 Jan; 43(2):405-14. PubMed ID: 14717594
[TBL] [Abstract][Full Text] [Related]
17. Ab initio study of 2,4-substituted azolidines. II. Amino-imino tautomerism of 2-aminothiazolidine-4-one and 4-aminothiazolidine-2-one in water solution.
Enchev V; Markova N; Angelova S
J Phys Chem A; 2005 Oct; 109(39):8904-13. PubMed ID: 16834294
[TBL] [Abstract][Full Text] [Related]
18. How many conformers determine the thymidine low-temperature matrix infrared spectrum? DFT and MP2 quantum chemical study.
Yurenko YP; Zhurakivsky RO; Ghomi M; Samijlenko SP; Hovorun DM
J Phys Chem B; 2007 Aug; 111(32):9655-63. PubMed ID: 17655217
[TBL] [Abstract][Full Text] [Related]
19. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
Podolyan Y; Gorb L; Leszczynski J
J Phys Chem A; 2005 Nov; 109(45):10445-50. PubMed ID: 16833342
[TBL] [Abstract][Full Text] [Related]
20. A theoretical and spectroscopic study of conformational structures of piroxicam.
de Souza KF; Martins JA; Pessine FB; Custodio R
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Feb; 75(2):901-7. PubMed ID: 20044301
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]