
Accession Number : ADA193114
Title : Normal Mode Calculation for Methylated ZDNA Poly(dGm5dC).(dGm5dC).
Descriptive Note : Technical rept. Apr 81Mar 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 ZDNA poly(dGm5dC) (dGm5dC) 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 doublehelical 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 Zaxis and psi is the pitch angle about Zaxis.
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