화학공학소재연구정보센터
Chemistry Letters, Vol.36, No.12, 1496-1497, 2007
DFT calculation of site-specific acid dissociation constants of purine nucleobases
The intrinsic proton affinities of individual basic sites, so-called micro acid dissociation constants, of purine nucleobases in aqueous solution are calculated using an ab initio quantum-mechanical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated micro acid dissociation constants as well as macro acid dissociation constants (pK(a)) agree with recent experimental measurements mostly within a pH unit.