Molecular modelling of 2'-OH mediated hydrogen bonding in ribonucleos(t)ides by NMR constrained AM1 and MMX calculations.
The intra- and intermolecular hydrogen bonding (delta Go298K approximately 2 kcal mol-1) of 2'-OH in nucleos(t)ides has been reported by the temperature- and concentration-dependent NMR study in conjunction with dihedral dependence of the NMR derived both endo (3JH,H)- and exocyclic (3JH,OH) coupling constants, nOe contacts and lineshape analyses of hydroxyl protons for EtpA (1), 3'-dA (2), rA (3), 2'-dA (4) [Fig. 1] in DMSO-d6 at 500 MHz.
Acharya
P
P
Department of Bioorganic Chemistry, Box 581, Biomedical Centre, University of Uppsala, S-751 23 Uppsala, Sweden.
Velikian
I
I
Acharya
S
S
Chattopadhyaya
J
J
D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods; D012265:Ribonucleotides / Q000737:chemistry*; D013816:Thermodynamics
D012265:Ribonucleotides