A Computational Study of the Molecular Recognition of Nucleic Acid Bases by Poly(vinyldiaminotriazine) |
| |
| Authors: | Jiří Czernek |
| |
| Affiliation: | Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Square 2, Prague 162 06, The Czech Republic |
| |
| Abstract: | ![]()
Summary: The enthalpic gain upon formation of the complexes of the poly(vinyldiaminotriazine) model with purine, uracil and xanthine has been assessed by means of the RI-MP2 interaction energy calculations. Based on the underlying RI-DFT-D geometrical optimizations, the molecular-level insight into the recognition processes has been proposed. |
| |
| Keywords: | molecular modeling nucleobases poly(vinyldiaminotriazine) recognition |
|
|
