Computational prediction of vibrational spectra of normal and modified DNA nucleobases

M Shanmugasundaram… - Journal of Raman …, 2009 - Wiley Online Library
Purines, pyrimidines, and the corresponding ribose monophosphates are ubiquitous
biomolecules involved in several cellular processes–in DNA and RNA, signaling, and …

Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: An exhaustive quantum-chemical analysis

OO Brovarets', DM Hovorun - Journal of Biomolecular Structure and …, 2013 - Taylor & Francis
The molecular structures, relative stability order, and dipole moments of a complete family of
21 planar hypoxanthine (Hyp) prototropic molecular–zwitterionic tautomers including ylidic …

Chemical physics of solid-state nucleic acids: new intriguing horizons

EB Starikov - Physics Reports, 1997 - Elsevier
A critical comprehensive review on the chemical physics of biologically important
polyanions, nucleic acids is presented. A careful survey of the available experimental data …

Structures, ionization equilibria, and tautomerism of 6-oxopurines in solution

S Gogia, A Jain, M Puranik - The Journal of Physical Chemistry B, 2009 - ACS Publications
6-Oxopurine and its analogues form an important class of biological molecules that include
nucleobases and their precursors and are substrates of a wide range of enzymes. Solution …

Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry‐adapted cluster/configuration interaction …

H Farrokhpour, F Fathi - Journal of Computational Chemistry, 2011 - Wiley Online Library
UV photoelectron spectra of hypoxanthine, xanthine, and caffeine, up to 20 eV, were
calculated and compared with the experimental spectra reported in literature. The …

Theoretical calculations and vibrational study of hypoxanthine in aqueous solution

M Fernandez-Quejo, M De La Fuente… - Journal of molecular …, 2005 - Elsevier
The vibrational analysis of the two predominant tautomers of hypoxanthine (HX) in solution,
the keto-N1–H/N7–H (HX/N7H) and N1–H/N9–H (HX/N9H) forms, have been carried out by …

Density functional theory study of hypoxanthine tautomerism in both the isolated state and a modeled-ideal aqueous solution at several heterocyclic protonation levels

ME Costas, R Acevedo-Chávez - Journal of solution chemistry, 2012 - Springer
In order to advance the knowledge of prototropic tautomerism from the physicochemical
point of view, the purine derivative hypoxanthine has been selected and studied. The overall …

Neutral hypoxanthine in aqueous solution: quantum chemical and Monte-Carlo studies

ML San Román-Zimbrón, ME Costas… - Journal of Molecular …, 2004 - Elsevier
In order to advance in the knowledge of the hypoxanthine physicochemical properties, joint
Quantum Chemical and Monte-Carlo studies of the neutral heterocycle in its N (1)–H/N (7) …

A UV resonance Raman investigation of poly (rI): Evidence for cation‐dependent structural perturbations

I Mukerji, L Sokolov… - … : Original Research on …, 1998 - Wiley Online Library
Poly (rI) stabilized by either Na+ or K+ was investigated using uv resonance Raman (UVRR)
spectroscopy. Raman excitation profiles of inosine 5′‐monophosphate demonstrated the …

Nucleic acid structure investigated by UV resonance Raman spectroscopy: protonation effects and A-tract structure

L Sokolov, K Wojtuszewski, E Tsukroff… - Journal of Biomolecular …, 2000 - Taylor & Francis
UV resonance Raman (UVRR) spectroscopy has been used to investigate the three purine
bases, adenine, guanine and inosine, as a function of pH. Excitation wavelengths of 260 …