Related references
Note: Only part of the references are listed.Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell
M. Alcolea Palafox et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2018)
Solvent-assisted intramolecular proton transfer in thiopurinol: application of M06-2X functional
Morteza Karimzadeh et al.
STRUCTURAL CHEMISTRY (2018)
Unexpected A•T(WC)⇆A•T(rWC)/A•T(rH) and A•T(H)⇆A•T(rH)/A•T(rWC) conformational transitions between the classical A•T DNA base pairs: A QM/QTAIM comprehensive study
Ol'ha O. Brovarets' et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick A.T DNA base pairs into the Hoogsteen and reverse Hoogsteen forms
Ol'ha O. Brovarets et al.
SCIENTIFIC REPORTS (2018)
A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization
Jianfeng Xu et al.
NATURE CHEMISTRY (2017)
FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one
Yusuf Sert et al.
JOURNAL OF MOLECULAR STRUCTURE (2015)
Replacing Uridine with 2-Thiouridine Enhances the Rate and Fidelity of Nonenzymatic RNA Primer Extension
Benjamin D. Heuberger et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Thermodynamic insights into 2-thiouridine-enhanced RNA hybridization
Aaron T. Larsen et al.
NUCLEIC ACIDS RESEARCH (2015)
2-Thiouracil deprived of thiocarbonyl function preferentially base pairs with guanine rather than adenine in RNA and DNA duplexes
Elzbieta Sochacka et al.
NUCLEIC ACIDS RESEARCH (2015)
Novel physico-chemical mechanism of the mutagenic tautomerisation of the Watson-Crick-like A•G and C•T DNA base mispairs: a quantum-chemical picture
Ol'ha O. Brovarets et al.
RSC ADVANCES (2015)
Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure-activity relationships/tendencies in other 6′-derivatives
Ahmed A. El-Sayed et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2015)
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
M. Alcolea Palafox
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2014)
Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation
Alla G. Ponomareva et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2014)
FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil
S. Ortiz et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods
A. Cuellar et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile
Yusuf Sert et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure-activity relationships
M. Alcolea Palafox
STRUCTURAL CHEMISTRY (2014)
Experimental study on the thermochemistry of 2-thiouracil, 5-methyl-2-thiouracil and 6-methyl-2-thiouracil
Manuel A. V. Ribeiro da Silva et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2013)
Structural and Mechanistic Basis for Enhanced Translational Efficiency by 2-Thiouridine at the tRNA Anticodon Wobble Position
Annia Rodriguez-Hernandez et al.
JOURNAL OF MOLECULAR BIOLOGY (2013)
Adsorption of polyfunctional 5-fluorouracil and 2,4-dithio-5-fluorouracil on Au(111) surface: Structure, energy, and electronic transmission
Fariba Nazari et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Vibrational spectra of 6-methyluracil, 6-methyl-2-thiouracil and their deuterated analogues
L. Grosmaire et al.
JOURNAL OF MOLECULAR STRUCTURE (2012)
Activated Ribonucleotides Undergo a Sugar Pucker Switch upon Binding to a Single-Stranded RNA Template
Na Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Structural flexibility of DNA-like conformers of canonical 2 '-deoxyribonucleosides
Tymofii Yu. Nikolaienko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Synthesis and Anti-HIV Activity of New 2-Thiolumazine and 2-Thiouracil Metal Complexes
Najim A. Al-Masoudi et al.
HETEROATOM CHEMISTRY (2011)
How Flexible are DNA Constituents? The Quantum-Mechanical Study
T. Yu. Nikolaienko et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2011)
DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O
M. Alcolea Palafox et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2011)
IR Vibrational spectra of H-bonded complexes of adenine, 2-aminopurine and 2-aminopurine+ with cytosine and thymine: Quantum-chemical study
O. O. Brovarets et al.
OPTICS AND SPECTROSCOPY (2011)
Hydration Analysis of Antiviral Agent AZT by Means of DFT and MP2 Calculations
M. Alcolea Palafox et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics
Alona Furmanchuk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach
Al'ona Furmanchuk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods
M. Alcolea Palafox et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
DFT study of molecular geometries and vibrational characteristics of uracil and its thio-derivatives and their radical cations
R. Singh et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2010)
On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster
Victor I. Danilov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Simulation of the First Hydration Shell of Nucleosides D4T and Thymidine: Structures Obtained Using MP2 and DFT Methods
M. Alcolea Palafox et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Conformational analysis of nucleic acids revisited: Curves
R. Lavery et al.
NUCLEIC ACIDS RESEARCH (2009)
Conformational flexibility of pyrimidine rings of nucleic acid bases in polar environment: PCM study
Oleg V. Shishkin et al.
STRUCTURAL CHEMISTRY (2009)
Ab initio comprehensive conformational analysis of 2′-Deoxyuridine, the biologically significant DNA minor nucleoside, and reconstruction of its low-temperature matrix infrared spectrum
Yevgen P. Yurenko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Structure and hydrogen bonding in polyhydrated complexes of guanine
Oleg S. Sukhanov et al.
STRUCTURAL CHEMISTRY (2008)
The whole of intramolecular H-bonding in the isolated DNA nucleoside thymidine. AIM electron density topological study
Yevgen P. Yurenko et al.
CHEMICAL PHYSICS LETTERS (2007)
Indication of water droplet formation in hydrated clusters of cytosine and adenine: An electronic structure study using B3LYP, LMP2 and PM6
Tanja van Mourik et al.
CHEMICAL PHYSICS LETTERS (2007)
Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
Leo F. Holroyd et al.
CHEMICAL PHYSICS LETTERS (2007)
Tests of functionals for systems with fractional electron number
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Comparative DFT study of van der Waals complexes: Rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Influence of the 2′-hydroxyl group conformation on the stability of A-form helices in RNA
J Fohrer et al.
JOURNAL OF MOLECULAR BIOLOGY (2006)
Influence of cationic gemini surfactants on the electrochemical behavior of 2-thiouracil at silver electrodes
D Wen et al.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2006)
MP2 and DFT studies of the DNA rare base pairs: The molecular mechanism of the spontaneous substitution mutations conditioned by tautomerism of bases
VI Danilov et al.
CHEMICAL PHYSICS LETTERS (2005)
The effects of incorporating 2,4-dithiouracil into uracil tetrad: a theoretical study
HJ Wang et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Assignment and NOE analysis of 2′-hydroxyl protons in RNA:: Implications for stabilization of RNA A-form duplexes
M Hennig et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (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 thymine
J Rejnek et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The hydration effect on the uracil frequencies: an experimental and quantum chemical study
MA Palafox et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
A standard reference frame for the description of nucleic acid base-pair geometry
WK Olson et al.
JOURNAL OF MOLECULAR BIOLOGY (2001)
Theoretical study of uracil tautomers. 2. Interaction with water
ES Kryachko et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Nonenzymatic template-directed synthesis of RNA from monomers
IA Kozlov et al.
MOLECULAR BIOLOGY (2000)
Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution
H Yekeler
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2000)
Marine anti-corrosion paints based on thiouracil compounds
AB Tadros et al.
ANTI-CORROSION METHODS AND MATERIALS (2000)
Share Paper
