By Prof. Dr. Girjesh Govil, Dr. Ramakrishna V. Hosur (auth.)

The choice of the third-dimensional constitution of a organic molecule is the start line within the knowing of molecular mechanisms fascinated about its advanced biochemical reactions. The molecular structure of multimolecular structures equivalent to membranes and chromosomes offers the most important to the interesting box of molecular biology. Stereochemical information of organic macromolecules and their interactions with pharmacological brokers shape the foundation for drug layout. certainly, the examine of the constitution and serve as of organic molecules has aroused super curiosity and investigations during this zone are being performed in loads of laboratories. The ideas used for this goal contain either experimental equipment (X-ray and neutron diffraction measurements, learn of NMR, ESR, vibrational and digital spectra, ORD, CD and dipole second measurements, biochemical changes and so forth. ) and the­ oretical tools (quantum mechanical and classical capability power calculations, Monte­ Carlo simulations and molecular graphics). F or numerous years now, X-ray diffraction [1] has served as our in basic terms resource of infor­ mation at the third-dimensional preparations of atoms in biopolymers. Fiber-diffrac­ tion of DNA ended in the concept of the DNA double helix. Fibers of long~hain polymers convey ordering towards the fibre-axis yet no longer within the transverse airplane. exact estimates of the scale of helical buildings will be made utilizing thoughts at the foundation of which versions of biopolymers should be constructed.

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2. 3. 4. 5. 6. -O-P Backbone 03' ~ e 0< ~ {j op(03'-C3') op(P-03') , rp' w rp w rp 83 w" 1/1' "\ oJ; Pullman and Saran [211) Sundaralingam [212, 213) Arnott [214) Sasisekharan [215) Olson and Flory [216) Seeman et al. J. Mol. Bioi. 1. Torsion angles involved in the nucleic acid structures and the nomenclature proposed by various authors X =0l'-Cl'-NI-C6 for pyrimidines or 01'-Cl'-N9-C8 for purine [213). Alternatively, X can be measured using the positions of C2 or C4 respectively [212) Side chain f (i' ~ ~ ~ en [ g ~ C'> J" §' Ill.

From the potential energy curve shown in Fig. 1, it is clear that the energy shows a minimum for two conformational states. One of the states has a P value around 20° and the other a P value around 160°. These two isomeric states are denoted by N and S to indicate that they cover the north and south parts of the conformational wheel in Fig. 1. It should be noted that the state N covers ranges of conformations including the classical C3' endo and C2' exo while the S state includes C2' endo and C3' exo puckering of the ribose ring.

X-ray crystallography indicates that the fIrst two exist in the anti (X(C-N) = 20°) while the latter exist in the syn (x(C-N) = 253°) conformation [230]. Similar conclusions were reached on the basis of the effect of chemical shift anisotropy of the carbonyl group at C2 and three bond coupling constants [231,232]. NOE enhancement on H6 as a result of the irradiation of the ribose protons results in significant enhancements on the saturation of HI " H2' and H3'. It has been argued that the large NOE on the saturation of HI' proton indicates that the conformation is syn since only in this conformation H6 and HI' are very close to each other [233].

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