141 related articles for article (PubMed ID: 20449379)
1. Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study.
Zierkiewicz W; Michalska D; Hobza P
Phys Chem Chem Phys; 2010 Mar; 12(12):2888-94. PubMed ID: 20449379
[TBL] [Abstract][Full Text] [Related]
2. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
Jurecka P; Hobza P
J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
[TBL] [Abstract][Full Text] [Related]
3. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
[TBL] [Abstract][Full Text] [Related]
4. Adenine ribbon with Watson-crick and Hoogsteen motifs as the "double-sided adhesive tape" in the supramolecular structure of adenine and metal carboxylate.
Dobrzyńska D; Jerzykiewicz LB
J Am Chem Soc; 2004 Sep; 126(36):11118-9. PubMed ID: 15355070
[TBL] [Abstract][Full Text] [Related]
5. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.
Dabkowska I; Gonzalez HV; Jurecka P; Hobza P
J Phys Chem A; 2005 Feb; 109(6):1131-6. PubMed ID: 16833422
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.
Yu W; Liang L; Lin Z; Ling S; Haranczyk M; Gutowski M
J Comput Chem; 2009 Mar; 30(4):589-600. PubMed ID: 18711717
[TBL] [Abstract][Full Text] [Related]
8. Gas-phase Watson-Crick and Hoogsteen isomers of the nucleobase mimic 9-methyladenine x 2-pyridone.
Frey JA; Leist R; Müller A; Leutwyler S
Chemphyschem; 2006 Jul; 7(7):1494-9. PubMed ID: 16755637
[TBL] [Abstract][Full Text] [Related]
9. Interaction of adenine adducts with thymine: a computational study.
Sahu PK; Kuo CW; Lee SL
J Phys Chem B; 2007 Mar; 111(11):2991-8. PubMed ID: 17388410
[TBL] [Abstract][Full Text] [Related]
10. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[TBL] [Abstract][Full Text] [Related]
11. Molecular structure of 9H-adenine tautomer: gas-phase electron diffraction and quantum-chemical studies.
Vogt N; Dorofeeva OV; Sipachev VA; Rykov AN
J Phys Chem A; 2009 Dec; 113(49):13816-23. PubMed ID: 19863126
[TBL] [Abstract][Full Text] [Related]
12. Dimers of and tautomerism between 2-pyrimidinethiol and 2(1H)-pyrimidinethione: a density functional theory (DFT) study.
Freeman F; Po HN
J Phys Chem A; 2006 Jun; 110(25):7904-12. PubMed ID: 16789779
[TBL] [Abstract][Full Text] [Related]
13. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
Dabkowska I; Jurecka P; Hobza P
J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
[TBL] [Abstract][Full Text] [Related]
14. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
Schwabe T; Grimme S
Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
[TBL] [Abstract][Full Text] [Related]
15. Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach.
Hesselmann A; Jansen G; Schütz M
J Am Chem Soc; 2006 Sep; 128(36):11730-1. PubMed ID: 16953592
[TBL] [Abstract][Full Text] [Related]
16. Characterization of cooperative effects in linear alpha-glycylglycine clusters.
Bahrami A; Esrafili MD; Hadipour NL
Biophys Chem; 2009 Jul; 143(1-2):26-33. PubMed ID: 19383568
[TBL] [Abstract][Full Text] [Related]
17. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
Khvostichenko D; Choi A; Boulatov R
J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
[TBL] [Abstract][Full Text] [Related]
18. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
19. Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest.
Lill SO
J Mol Graph Model; 2010 Sep; 29(2):178-87. PubMed ID: 20609606
[TBL] [Abstract][Full Text] [Related]
20. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
Valdes H; Pluhácková K; Pitonák M; Rezác J; Hobza P
Phys Chem Chem Phys; 2008 May; 10(19):2747-57. PubMed ID: 18464990
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
