Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002

Model Carbyne Knots vs. Ideal Knots: Correlations

Jan Cz. Dobrowolski^1,2 and Aleksander P. Mazurek²

¹Industrial Chemistry Research Institute, 8 Rydygiera Street, 01-793 Warsaw, Poland

²Drug Institute 30/34 Chełmska Street, 00-725 Warsaw, Poland

The structure and stability of model carbyne knots built from 60 to 120 carbon atoms with 0, 3, 4,..., 7 crossings have been estimated by semiempirical AM1 calculations. The calculations have shown the knot-cycle energy difference (E) to increase with the number of knot crossings and to decrease with increasing number of atoms constituting the molecule. The E changes monotonically with the characteristics of the corresponding ideal knots such as averaged crossing number and (ACN) and length to diameter ratio (L/D). Thus energy of the model carbyne knots can serve as a parameter for correlations with the electrophoretic mobility or the sedimentation coefficient of DNA knots.