Molecular dynamics studies on nucleoside 2',3'-cyclic phosphates.
2',3'-cyclic nucleotides are intermediates and substrates of Ribonuclease (RNase)-catalysed reactions. The characterization of the equilibrium conformation as well as the flexibility inherent in these molecules helps in understanding the enzymatic action of RNases. The present study explores parameters like phase angle, glycosydic torsion angle and hydrogen bond to find possible interrelationship between them through Molecular Dynamics (MD) simulations on 3'-GMP,3'-UMP, A greater than p, G greater than p, U greater than p, C greater than p, GpA greater than p and UpA greater than p. Interesting results of the effect of cyclisation and other constraints such as hydrogen bond between certain groups on the equilibrium ribose conformation have emerged from this study.
Seshadri
K
K
Molecular Biophysics Unit, Indian Institute of Science, Bangalore.
Rao
V S
VS
Vishveshwara
S
S
D002384:Catalysis; D006157:Guanosine Monophosphate / Q000737:chemistry; D009690:Nucleic Acid Conformation; D009712:Nucleotides, Cyclic / Q000737:chemistry*; D012260:Ribonucleases / Q000737:chemistry*
D009712:Nucleotides, Cyclic; C068152:3'-guanylic acid; D006157:Guanosine Monophosphate; D012260:Ribonucleases