Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes.
The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine base pairs were localized at the DFT-D/TZVP potential energy surface. The energy barrier between the S and TS structures is considerably higher for the former pair than for the latter, which makes localization of the stacked structure of this pair possible.
Cerný
Jirí
J
Institute of Biotechnology, Academy of Sciences of the Czech Republic, 142 00 Prague 4, Czech Republic. jiri.cerny@img.cas.cz
Hobza
Pavel
P
D000225:Adenine / Q000031:analogs & derivatives* / Q000737:chemistry; D020029:Base Pairing; D003596:Cytosine / Q000031:analogs & derivatives* / Q000737:chemistry; D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D013816:Thermodynamics; D013941:Thymine / Q000031:analogs & derivatives* / Q000737:chemistry
C031532:1-methylcytosine; C116701:9-methylguanine; C030630:1-methylthymine; D006147:Guanine; C013115:9-methyladenine; D003596:Cytosine; D000225:Adenine; D013941:Thymine