Conformation of Biological Molecules: New Results from NMR by Prof. Dr. Girjesh Govil, Dr. Ramakrishna V. Hosur (auth.)

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

The decision of the third-dimensional constitution of a organic molecule is the place to begin within the realizing of molecular mechanisms thinking about its complicated biochemical reactions. The molecular structure of multimolecular structures equivalent to membranes and chromosomes presents the main to the attention-grabbing box of molecular biology. Stereochemical info of organic macromolecules and their interactions with pharmacological brokers shape the foundation for drug layout. clearly, the learn of the constitution and serve as of organic molecules has aroused super curiosity and investigations during this zone are being performed in quite a few laboratories. The options used for this goal comprise either experimental equipment (X-ray and neutron diffraction measurements, research of NMR, ESR, vibrational and digital spectra, ORD, CD and dipole second measurements, biochemical ameliorations and so forth. ) and the­ oretical tools (quantum mechanical and classical power strength calculations, Monte­ Carlo simulations and molecular graphics). F or a number of years now, X-ray diffraction [1] has served as our simply resource of infor­ mation at the third-dimensional preparations of atoms in biopolymers. Fiber-diffrac­ tion of DNA resulted in the notion of the DNA double helix. Fibers of long~hain polymers express ordering towards the fibre-axis yet now not within the transverse aircraft. exact estimates of the size of helical constructions may be made utilizing suggestions at the foundation of which versions of biopolymers may be constructed.

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O " \ \ \ \ \ 1\ (\ n \ ~ 1\ \' A ~ I / \ ' \ :1 \ I \ \J I \ B \ \ ( I \ \ I \ \ iJ \ :J 8 U t /\ I ~\ I i \ 24 J I \ 1 \ " 1\ 32 1 I i- 1 " " " -~m 4O~~'---~~--+~~~,:~--~~----~~~ o 60 120 180 240 a --+P Fig. 1 (a-c). Pseudorotational description of the furanose ring. (a) Values of the fIve torsion angles in the furanose ring as P goes from 0 to 3600 • (b) Classical conformations of the furanose ring as a function of P. (c) Potential energy of ribose as a function of P as calculated by the PCILO method.

Generally, the ribose protons are saturated and the signal enhancement of the base protons is detected. Cau- 44 3 Nucleosides, Nucleotides and Nucleic Acids C4 C4 (ANTI) Fig. 21. Projection diagram for syn and anti conformations of nucleotides and the relationship to various dihedral angles involved in threebond coupling constants tion is needed in the interpretation of NOE results. An interesting example in this connection is that of nucleosides containing uridine, cytosine and their 6-methyl analogs.

1 Torsion Angles ' The torsion angle fIJ' around the C3'-03' bond can be verified by the three-bond coupling constants between H3' and P and the two 13 C-31 P coupling constants involving C2' and C4'. The parameters for the Karplus-type relationships for these coupling constants have been obtained [95,97,258,264,275-279]. j H3',P 20 C2' ~ H3' J \ ,, \ \ , \ \\ / , \\ / ' Y. / o 4>' Fig. 1. 3J values which can be used to determine the value of torsion angle q/. 70 ::::> ~ >. 90 Poly A RNA-11 RNA-10 ~ DNA-A 0""" ~ 0~----------------~1~8~0--------~--------3~60o ;' a 6 (5 E ......

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