Premium
A Computational Study of the Molecular Recognition of Nucleic Acid Bases by Poly(vinyldiaminotriazine)
Author(s) -
Czernek Jiří
Publication year - 2010
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200900061
Subject(s) - uracil , nucleic acid , xanthine , purine , molecular recognition , computational chemistry , chemistry , materials science , molecule , organic chemistry , dna , biochemistry , enzyme
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.