Accession Number : ADA193114

Title :   Normal Mode Calculation for Methylated Z-DNA Poly(dG-m5dC).(dG-m5dC).

Descriptive Note : Technical rept. Apr 81-Mar 88,

Corporate Author : PURDUE UNIV LAFAYETTE IND DEPT OF PHYSICS

Personal Author(s) : Hua, X M ; Prohofsky, Earl W

PDF Url : ADA193114

Report Date : 10 Mar 1988

Pagination or Media Count : 18

Abstract : Normal modes of methylated deoxyribonucleic acid Z-DNA poly(dG-m5-dC) (dG-m5dC) are computed by helix lattice dynamics. Good agreement with Raman spectral data is obtained. We discuss improvements in the formulation of the problem which allow us to greatly reduce the size of the matrix used. This leads to greatly reduced calculation times. The improvements come from using knowledge of the C2 and time reversal symmetries. Theoretical Formalism: Let us consider an infinite double-helical molecule. The helical symmetry axis is taken as Z axis in cartesian coordinates. Helical symmetry implies that each unit cell is transformed geometrically into the next by the operation H(p, psi) where p is the pitch along Z-axis and psi is the pitch angle about Z-axis.

Descriptors :   *DEOXYRIBONUCLEIC ACIDS, *MOLECULAR STRUCTURE, *CRYSTAL LATTICES, ANGLES, CARTESIAN COORDINATES, CELLS, COMPUTATIONS, FORMULATIONS, HELIXES, LATTICE DYNAMICS, PITCH(INCLINATION), RAMAN SPECTRA, REVERSIBLE, SYMMETRY(CRYSTALLOGRAPHY), TIME, INFRARED SPECTROSCOPY, KINETIC ENERGY, METHYLATION

Subject Categories : Genetic Engineering and Molecular Biology
      Atomic and Molecular Physics and Spectroscopy
      Crystallography

Distribution Statement : APPROVED FOR PUBLIC RELEASE