Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/springer-journals/an-ab-initioand-aim-investigation-into-the-hydration-of-2-thioxanthine-zqThLq0EaW
References (80)
-
Sunghwan Kim, H. Schaefer (2006)
Effects of microsolvation on uracil and its radical anion: uracil(H2O)n (n = 1-5).The Journal of chemical physics, 125 14
-
B. Blicharska, T. Kupka (2002)
Theoretical dft and experimental NMR studies on uracil and 5-fluorouracilJournal of Molecular Structure, 613
-
A. Chandra, M. Nguyen, T. Uchimaru, T. Zeegers-Huyskens (2000)
DFT study of the interaction between guanine and waterJournal of Molecular Structure, 555
-
G. Jeffrey (1997)
An Introduction to Hydrogen Bonding -
V. Mourik, S. Price, D. Clary (1999)
Ab Initio Calculations on Uracil−WaterJournal of Physical Chemistry A, 103
-
(2001)
Tautomerism of 2-thioxanthine in the gas and aqueous phases using AM1 and PM3 methodsJ Mol Struct (Theochem), 546
-
M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, V. Zakrzewski, J. Montgomery, R. Stratmann, J. Burant, T. Vreven, K. Kudin (2007)
Gaussian 03, Revision E.01. -
R. Zhang, T. Zeegers-Huyskens, A. Ceulemans, M. Nguyen (2005)
Interaction of triplet uracil and thymine with waterChemical Physics, 316
-
Xiaosong Li, Lei Liu, H. Schlegel (2002)
On the physical origin of blue-shifted hydrogen bonds.Journal of the American Chemical Society, 124 32
-
Xin Wang, Ge Zhou, An-Min Tian, N. Wong (2005)
Ab initio investigation on blue shift and red shift of C–H stretching vibrational frequency in NH3⋯CHnX4–n (n=1,3, X=F, Cl, Br, I) complexesJournal of Molecular Structure-theochem, 718
-
and Bene, M. Jordan (2000)
Vibrational Spectroscopic and NMR Properties of Hydrogen-Bonded Complexes: Do They Tell Us the Same Thing?Journal of the American Chemical Society, 122
-
A. Becke (1996)
Density-functional thermochemistry. -
A. Dafali, B. Hammouti, R. Mokhlisse, S. Kertit (2003)
Substituted uracils as corrosion inhibitors for copper in 3% NaCl solutionCorrosion Science, 45
-
Michal Hanus, Filip Ryjáček, M. Kabelác, T. Kubař, T. Bogdan, S. Trygubenko, P. Hobza (2003)
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.Journal of the American Chemical Society, 125 25
-
L. Twanmoh, H. Wood, J. Driscoll (1973)
Nmr spectral characteristics of N‐H protons in purine derivativesJournal of Heterocyclic Chemistry, 10
-
Nathanael Weill, Didier Rognan (2007)
Chemistry Central Journal -
Michal Hanus, M. Kabelác, J. Rejnek, Filip Ryjáček, P. Hobza (2004)
Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. AdenineJournal of Physical Chemistry B, 108
-
J. Bene, S. and, R. Bartlett (1999)
HYDROGEN BOND TYPES, BINDING ENERGIES, AND 1H NMR CHEMICAL SHIFTSJournal of Physical Chemistry A, 103
-
A. Chandra, A. Nguyen, T. Zeegers-Huyskens (1998)
Theoretical Study of the Interaction between Thymine and Water. Protonation and Deprotonation Enthalpies and Comparison with UracilJournal of Physical Chemistry A, 102
-
D. Darensbourg, B. Frost, A. Derecskei-Kovacs, J. Reibenspies (1999)
Coordination Chemistry, Structure, and Reactivity of Thiouracil Derivatives of Tungsten(0) Hexacarbonyl: A Theoretical and Experimental Investigation into the Chelation/Dechelation of Thiouracil via CO Loss and Addition.Inorganic chemistry, 38 21
-
J. Hendricks, S. Lyapustina, H. Clercq, K. Bowen (1998)
The dipole bound-to-covalent anion transformation in uracilJournal of Chemical Physics, 108
-
Kristien Schoone, J. Smets, L. Houben, M. Bael, L. Adamowicz, G. Maes (1998)
Matrix-isolation FT-IR studies and theoretical calculations of hydrogen-bonded complexes of molecules modeling adenine tautomers. 1. H-bonding of benzimidazoles with H2O in Ar matricesJournal of Physical Chemistry A, 102
-
W. Pohle, D. Gauger, U. Dornberger, E. Birch‐Hirschfeld, C. Selle, A. Rupprecht, M. Bohl (2002)
Hydration of biological molecules: lipids versus nucleic acids.Biopolymers, 67 6
-
C. Neunert, G. Buchanan (2009)
6‐mercaptopurine: Teaching an old drug new tricksPediatric Blood & Cancer, 52
-
A. Reed, L. Curtiss, F. Weinhold (1988)
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews, 88
-
R. Lyngdoh, H. Schaefer (2009)
Elementary lesions in DNA subunits: electron, hydrogen atom, proton, and hydride transfers.Accounts of chemical research, 42 4
-
Yonggang He, Chengyin Wu, W. Kong (2004)
Photophysics of Methyl-Substituted Uracils and Thymines and Their Water Complexes in the Gas PhaseJournal of Physical Chemistry A, 108
-
Nam-Joon Kim, Y. Kim, Gawoon Jeong, T. Ahn, S. Kim (2002)
Hydration of DNA base cations in the gas phaseInternational Journal of Mass Spectrometry, 219
-
Li Bao-zong (2004)
Density Functional Theory Calculations on 2-thioxanthine TautomersActa Physico-chimica Sinica, 20
-
J. Fitter, R. Lechner, N. Dencher (1999)
Interactions of Hydration Water and Biological Membranes Studied by Neutron ScatteringJournal of Physical Chemistry B, 103
-
X Wang, G Zhou, AM Tian, NB Wong (2005)
Ab initio investigation on blue shift and red shift of C-H stretching vibrational frequency in NH3 ...CHnX4-n (n = 1, 3, X = F, Cl, Br, I) complexesJ Mol Struct (Theochem), 718
-
O. Nielsen, B. Vainer, J. Rask-Madsen (2001)
The treatment of inflammatory bowel disease with 6‐mercaptopurine or azathioprineAlimentary Pharmacology & Therapeutics, 15
-
(2000)
RFW: AIM version 2.0 -
(2002)
Blue-shifting hydrogen bondsJ Phys Chem A, 106
-
B. Bagchi (2005)
Water dynamics in the hydration layer around proteins and micelles.Chemical reviews, 105 9
-
C. Møller, M. Plesset (1934)
Note on an Approximation Treatment for Many-Electron SystemsPhysical Review, 46
-
M. Nguyen, A. Chandra (1998)
Protonation and deprotonation energies of uracil Implications for the uracil–water complexJournal of the Chemical Society, Faraday Transactions, 94
-
(2001)
AIM2000--A Program to Analyze and Visualize Atoms in MoleculesJ Comput Chem, 22
-
O. Shishkin, Oleg Sukhanov, L. Gorb, J. Leszczynski (2002)
The interaction of the most stable guanine tautomers with water. The structure and properties of monohydratesPhysical Chemistry Chemical Physics, 4
-
R. Parr (1989)
Density-functional theory of atoms and molecules -
E. Kulikowska, B. Kierdaszuk, D. Shugar (2004)
Xanthine, xanthosine and its nucleotides: solution structures of neutral and ionic forms, and relevance to substrate properties in various enzyme systems and metabolic pathways.Acta biochimica Polonica, 51 2
-
R. Ditchfield (1974)
Self-consistent perturbation theory of diamagnetismMolecular Physics, 27
-
A. Becke (1993)
Density-functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics, 98
-
H. Tamta, S. Kalra, R. Thilagavathi, A. Chakraborti, A. Mukhopadhyay (2007)
Nature and position of functional group on thiopurine substrates influence activity of xanthine oxidase — Enzymatic reaction pathways of 6-mercaptopurine and 2-mercaptopurine are differentBiochemistry (Moscow), 72
-
E. Kryachko, M. Nguyen, T. Zeegers-Huyskens (2001)
Theoretical Study of Uracil Tautomers. 2. Interaction with WaterJournal of Physical Chemistry A, 105
-
G. Stoychev, B. Kierdaszuk, D. Shugar (2002)
Xanthosine and xanthine. Substrate properties with purine nucleoside phosphorylases, and relevance to other enzyme systems.European journal of biochemistry, 269 16
-
P. Civcir (2001)
Tautomerism of 2-thioxanthine in the gas and aqueous phases using AM1 and PM3 methodsJournal of Molecular Structure-theochem, 536
-
S. Trygubenko, T. Bogdan, M. Rueda, M. Orozco, F. Luque, J. Poner, Petr ek, P. Hobza (2002)
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solutionDedicated to the memory of our friend and distinguished scientist Professor Peter Kollman.Physical Chemistry Chemical Physics, 4
-
J. Zhang, Zhongfang Chen, H. Schaefer (2008)
Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): conventional and proton-transferred structures.The journal of physical chemistry. A, 112 27
-
Wutharath Chin, M. Mons, F. Piuzzi, B. Tardivel, I. Dimicoli, A. Gorb, J. Leszczynski (2004)
Gas Phase Rotamers of the Nucleobase 9-Methylguanine Enol and Its Monohydrate: Optical Spectroscopy and Quantum Mechanical CalculationsJournal of Physical Chemistry A, 108
-
U. Koch, P. Popelier (1995)
CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITYThe Journal of Physical Chemistry, 99
-
J. Schiedt, R. Weinkauf, D. Neumark, E. Schlag (1998)
Anion spectroscopy of uracil, thymine and the amino-oxo and amino-hydroxy tautomers of cytosine and their water clustersChemical Physics, 239
-
S. Boys, F. Bernardi (1970)
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 100
-
K. Miyamoto, Y. Yamamoto, M. Kurita, R. Sakai, K. Konno, F. Sanae, T. Ohshima, K. Takagi, T. Hasegawa, N. Iwasaki (1993)
Bronchodilator activity of xanthine derivatives substituted with functional groups at the 1- or 7-position.Journal of medicinal chemistry, 36 10
-
E. Speina, J. Cieśla, M. Graziewicz, J. Laval, Z. Kazimierczuk, B. Tudek (2005)
Inhibition of DNA repair glycosylases by base analogs and tryptophan pyrolysate, Trp-P-1.Acta biochimica Polonica, 52 1
-
A. Chandra, M. Nguyen, T. Uchimaru, T. Zeegers-Huyskens (1999)
Protonation and Deprotonation Enthalpies of Guanine and Adenine and Implications for the Structure and Energy of Their Complexes with Water: Comparison with Uracil, Thymine, and CytosineJournal of Physical Chemistry A, 103
-
F Biegler-König, J Schönbohm, D Bayles, RFW Bader (2000)
AIM version 2.0 -
(2010)
An ab initio and AIM investigation into the hydration of 2-thioxanthine -
Konstantinos Papakostas, Ekaterini Georgopoulou, S. Frillingos (2008)
Cysteine-scanning Analysis of Putative Helix XII in the YgfO Xanthine PermeaseJournal of Biological Chemistry, 283
-
M. Kabelác, P. Hobza (2007)
Hydration and stability of nucleic acid bases and base pairs.Physical chemistry chemical physics : PCCP, 9 8
-
A. Chandra, D. Michalska, Rafat Wysokinsky, T. Zeegers-Huyskens (2004)
Theoretical Study of the Acidity and Basicity of the Cytosine Tautomers and Their 1:1 Complexes with WaterJournal of Physical Chemistry A, 108
-
R. Bader (1990)
Atoms in molecules : a quantum theory -
P. Hobza, Z. Havlas (2000)
Blue-Shifting Hydrogen Bonds.Chemical reviews, 100 11
-
V. Vailikhit, Witcha Treesuwan, S. Hannongbua (2007)
A combined MD–ONIOM2 approach for 1H NMR chemical shift calculations including a polar solventJournal of Molecular Structure-theochem, 806
-
K. Wolinski, J. Hinton, P. Pulay (1990)
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculationsJournal of the American Chemical Society, 112
-
A. Sokolov, J. Roh, E. Mamontov, V. Sakai (2008)
Role of hydration water in dynamics of biological macromoleculesChemical Physics, 345
-
A. Abo-riziq, B. Crews, L. Grace, M. Vries (2005)
Microhydration of Guanine base pairs.Journal of the American Chemical Society, 127 8
-
R. Ramaekers, A. Dkhissi, L. Adamowicz, G. Maes (2002)
Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H2OJournal of Physical Chemistry A, 106
-
P. Popelier (1998)
Characterization of a Dihydrogen Bond on the Basis of the Electron DensityJournal of Physical Chemistry A, 102
-
J. Gu, Yaoming Xie, H. Schaefer (2009)
Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking formsChemical Physics Letters, 473
-
Tomaso Frigato, D. Svozil, P. Jungwirth (2006)
Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces.The journal of physical chemistry. A, 110 9
-
Chengteh Lee, Weitao Yang, R. Parr (1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical review. B, Condensed matter, 37 2
-
H. Mautner, G. Bergson, T. Kindt-Larsen, I. Andersen, J. Munch‐Petersen (1963)
Some Remarks on Position-Conditioned Differences of the Ultraviolet Spectra and Chemical Reactivities of Disubstituted Pyrimidines and Purines.Acta Chemica Scandinavica, 17
-
A. Rappé, E. Bernstein (2000)
Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?Journal of Physical Chemistry A, 104
-
(1996)
In encyclopaedia of nuclear magnetic resonance -
A. Chandra, T. Uchimaru (1999)
An ab Initio Investigation of the Reactions of 1,1- and 1,2-Dichloroethane with Hydroxyl RadicalJournal of Physical Chemistry A, 103
-
Z. Wang, T. Rana (1996)
RNA conformation in the Tat-TAR complex determined by site-specific photo-cross-linking.Biochemistry, 35 20
-
K. Yasui, A. Komiyama (2001)
New clinical applications of xanthine derivatives: Modulatory actions on leukocyte survival and functionInternational Journal of Hematology, 73
-
GA Spiller (1998)
Caffeine. Boca Raton -
(2005)
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 thyminewzPhys Chem Chem Phys, 7
- Publisher
- Springer Journals
- Copyright
- Copyright © 2010 by Yuan et al
- Subject
- Chemistry; Chemistry/Food Science, general
- eISSN
- 1752-153X
- DOI
- 10.1186/1752-153X-4-6
- pmid
- 20331849
- Publisher site
- See Article on Publisher Site
Abstract
[Figure not available: see fulltext.]
Journal
Chemistry Central Journal – Springer Journals
Published: Mar 23, 2010