Theoretical prediction of mutagenicity and carcinogenicity of chemical substances.
The pseudopotential with respect to free electrons has been calculated for a series of chemical substances. These potentials are different for carcinogenic, mutagenic-carcinogenic, and mutagenic substances thus allowing the theoretical prediction of their biological activity. The reaction mechanism is discussed on the basis of the interaction potential.
D000596:Amino Acids; D002273:Carcinogens; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008954:Models, Biological; D009153:Mutagens; D011687:Purines; D011743:Pyrimidines
D000596:Amino Acids; D002273:Carcinogens; D009153:Mutagens; D011687:Purines; D011743:Pyrimidines