title: Theoretical analysis of deoxycytidine-5'-phosphate protonation.
abstract: The electron density distribution in deoxycytidine-5'-monophosphate (5'-dCMP) molecule and dianion has been studied by the method of CNDO/2. The comparison between the results of calculation for the neutral molecule and the data obtained by Pearlman and Kim shows that there is a linear correlation between the atomic charges calculated using quantum chemistry and those derived from X-ray results. However, partial charges for the deoxyribose fragment are correlated in a nonlinear manner. The influence of the protons added to the cytosine and phosphate residues on the atomic charges and bond orders of deoxy-cytidine-5'-monophosphate has been analyzed here. The conclusion has been drawn that the semiempirical quantum-chemical CNDO/2 technique is applicable to the mononucleotide studies.
authors.affiliation: Institute of Radiophysics and Electronics, Academy of Sciences, Ukrainian SSR, Department of Biophysica, Kharkov.
authors.forename: E B
authors.initials: EB
authors.lastname: Starikov
authors.forename: Y F
authors.initials: YF
authors.lastname: Pedash
mesh_terms: D003843:Deoxycytidine Monophosphate / Q000737:chemistry*; D011522:Protons; D012044:Regression Analysis; D014961:X-Ray Diffraction
chemical_list: D011522:Protons; D003843:Deoxycytidine Monophosphate