First Principles Calculation of pKa Values for 5-Substituted Uracils
- 8 December 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (1) , 274-280
- https://doi.org/10.1021/jp994432b
Abstract
No abstract availableThis publication has 30 references indexed in Scilit:
- Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous SolventThe Journal of Physical Chemistry A, 1997
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Some molecular orbital calculations on the conformational behavior of 1,4-dihydronaphthaleneThe Journal of Chemical Physics, 1992
- Transport phenomena and asymmetry effects in membranes with asymmetric fixed charge distributionsThe Journal of Physical Chemistry, 1991
- Derivation of net atomic charges from molecular electrostatic potentialsJournal of Computational Chemistry, 1990
- Ionized and wobble base-pairing for bromouracil-guanine in equilibrium under physiological conditionsJournal of Molecular Biology, 1989
- Structural characterization by EXAFS spectroscopy of the binuclear iron center in protein A of methane monooxygenase from Methylococcus capsulatus (Bath)Journal of the American Chemical Society, 1988
- DNA base modification: Ionized base pairs and mutagenesisMutation Research - Fundamental and Molecular Mechanisms of Mutagenesis, 1987
- Emission spectra of supersonically cooled halocyanide cations, XCN+ (X = Cl, Br, I): ~A2.SIGMA.+ .fwdarw. ~B2.PI. and ~B2.PI. .fwdarw. ~X2.PI. band systemsThe Journal of Physical Chemistry, 1985
- Ionization of DNA bases or base analogues as a possible explanation of mutagenesis, with special reference to 5-bromodeoxyuridineJournal of Molecular Biology, 1962