201 related articles for article (PubMed ID: 21038904)
1. 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]
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. 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]
4. 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]
5. Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure-activity relationships/tendencies in other 6'-derivatives.
El-Sayed AA; Tamara Molina A; Álvarez-Ros MC; Alcolea Palafox M
J Biomol Struct Dyn; 2015; 33(4):723-48. PubMed ID: 24762127
[TBL] [Abstract][Full Text] [Related]
6. Theoretical study of chlorophyll a hydrates formation in aqueous organic solvents.
Ben Fredj A; Ruiz-López MF
J Phys Chem B; 2010 Jan; 114(1):681-7. PubMed ID: 20020703
[TBL] [Abstract][Full Text] [Related]
7. Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.
Nagy PI; Alagona G; Ghio C; Takács-Novák K
J Am Chem Soc; 2003 Mar; 125(9):2770-85. PubMed ID: 12603166
[TBL] [Abstract][Full Text] [Related]
8. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
9. Hydrogen bonding of hydrates of double acetic acid molecules.
Pu L; Sun Y; Zhang Z
J Phys Chem A; 2009 Jun; 113(24):6841-8. PubMed ID: 19462952
[TBL] [Abstract][Full Text] [Related]
10. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
Manzoni V; Lyra ML; Coutinho K; Canuto S
J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
[TBL] [Abstract][Full Text] [Related]
11. Cooperative effect of solvent in the neutral hydration of ketenimine: an ab initio study using the hybrid cluster/continuum model.
Sun XM; Wei XG; Wu XP; Ren Y; Wong NB; Li WK
J Phys Chem A; 2010 Jan; 114(1):595-602. PubMed ID: 20000561
[TBL] [Abstract][Full Text] [Related]
12. Fluoroolefins as peptide mimetics: a computational study of structure, charge distribution, hydration, and hydrogen bonding.
Urban JJ; Tillman BG; Cronin WA
J Phys Chem A; 2006 Sep; 110(38):11120-9. PubMed ID: 16986846
[TBL] [Abstract][Full Text] [Related]
13. Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
Díaz N; Suárez D; Sordo TL
J Comput Chem; 2003 Nov; 24(15):1864-73. PubMed ID: 14515369
[TBL] [Abstract][Full Text] [Related]
14. Accurate predictions of water cluster formation, (H₂O)(n=2-10).
Shields RM; Temelso B; Archer KA; Morrell TE; Shields GC
J Phys Chem A; 2010 Nov; 114(43):11725-37. PubMed ID: 20882961
[TBL] [Abstract][Full Text] [Related]
15. Are the intramolecular O-H···F and O-H···Cl hydrogen bonds maintained in solution? A theoretical study.
Nagy PI
J Phys Chem A; 2013 Apr; 117(13):2812-26. PubMed ID: 23480798
[TBL] [Abstract][Full Text] [Related]
16. 3'-Azido-3'-deoxy-5'-O-isonicotinoylthymidine: a novel antiretroviral analog of zidovudine. II. Stability in aqueous media and experimental and theoretical ionization constants.
Teijeiro SA; Raviolo MA; Motura MI; Briñón MC
Nucleosides Nucleotides Nucleic Acids; 2003 Sep; 22(9):1789-803. PubMed ID: 14533882
[TBL] [Abstract][Full Text] [Related]
17. Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: concerted versus stepwise pathway.
Wang B; Cao Z
J Phys Chem A; 2010 Dec; 114(49):12918-27. PubMed ID: 21082851
[TBL] [Abstract][Full Text] [Related]
18. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
19. Metal complexation and biodegradation of EDTA and S,S-EDDS: a density functional theory study.
Chen L; Liu T; Ma C
J Phys Chem A; 2010 Jan; 114(1):443-54. PubMed ID: 20017479
[TBL] [Abstract][Full Text] [Related]
20. A density functional theory study on pelargonidin.
Estévez L; Mosquera RA
J Phys Chem A; 2007 Nov; 111(43):11100-9. PubMed ID: 17929785
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
