STRUCTURE AND CONFORMATIONAL DYNAMICS OF DA-CENTER-DOT-DT-DC TRIPLEXES WITH DIFFERENT ORIENTATION OF PYRIMIDINE CHAINS

Energy optimization and nanosecond molecular-dynamics simulation were performed for a hexameric fragment of triple-stranded helix dA.dT:dC w ith antiparallel and parallel pyrimidine chains, considering both basi c schemes of hydrogen bonding in triples. Intramolecular mechanisms we re discerned that in neutral media can stabilize a tripler with parall el dT and dC chains relative to its canonical dA.dT:dT analog, which m ay be the cause of mutations Juring genetic recombination of DNA.