Phonon dispersion in poly(l-arginine)

Poly(l-arginine) is a basic polypeptide, which undergoes dramatic conformational changes as a consequence of variation in its water content. Complete normal mode calculations and their dispersion are reported for the β-sheet conformation of this biopolymer using the Urey–Bradley force field and the Higgs method for infinite systems. The results indicate that the modes below 1350 cm−1 show appreciable dispersion. A study of its normal modes and their dispersive behavior shows repulsion with character exchange. Amide modes, side-chain modes, and mixed modes are reported. The heat capacity calculated from the dispersion curves via density-of-states using Debye's relation is compared with the experimental data in the temperature range 220–390K.

[1]  H. Urey,et al.  The Vibrations of Pentatonic Tetrahedral Molecules , 1931 .

[2]  E. B. Wilson,et al.  A Method of Obtaining the Expanded Secular Equation for the Vibration Frequencies of a Molecule , 1939 .

[3]  E. Bright Wilson,et al.  Some Mathematical Methods for the Study of Molecular Vibrations , 1941 .

[4]  T. Simanouti.  The Normal Vibrations of Polyatomic Molecules as Calculated by Urey‐Bradley Field. III. A Table of Force Constants , 1949 .

[5]  P. W. Higgs.  The vibration spectra of helical molecules: infra-red and Raman selection rules, intensities and approximate frequencies , 1953, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[6]  Donald F. Hornig,et al.  Molecular Vibrations. The Theory of Infrared and Raman Vibrational Spectra. , 1956 .

[7]  J. Scherer,et al.  Transferability of Urey‐Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer , 1960 .

[8]  U. Shmueli,et al.  AN X-RAY DIFFRACTION STUDY OF POLY-L-LYSINE HYDROCHLORIDE. , 1965, Journal of molecular biology.

[9]  G. Felsenfeld,et al.  The preferential interactions of polylysine and polyarginine with specific base sequences in DNA. , 1966, Proceedings of the National Academy of Sciences of the United States of America.

[10]  G. N. Ramachandran,et al.  Conformation of the arginine side-group and its variations. , 1966, Journal of molecular biology.

[11]  D. E. Olins,et al.  Model nucleoprotein complexes: studies on the interaction of cationic homopolypeptides with DNA. , 1967, Journal of molecular biology.

[12]  D. E. Olins,et al.  On the structure and stability of DNA-protamine and DNA-polypeptide complexes. , 1968, Journal of molecular biology.

[13]  T. Hayakawa,et al.  Secondary Structure of Poly- L -arginine and Its Derivatives , 1969 .

[14]  G. N. Ramachandran,et al.  Refinement of the structure of arginine hydrochloride monohydrate , 1970 .

[15]  W. Traub,et al.  An x‐ray diffraction study of poly‐L‐arginine hydrochloride , 1972, Biopolymers.

[16]  M. Bunster,et al.  An X‐ray diffraction study of poly‐L‐homoarginine hydrochloride , 1972 .

[17]  K. Mita,et al.  Conformation of poly(L‐arginine). I. Effects of anions , 1978 .

[18]  J. Bandekar,et al.  Vibrational spectroscopy and conformation of peptides, polypeptides, and proteins. , 1986, Advances in protein chemistry.

[19]  B. Wunderlich,et al.  The computation of heat capacities of solid high polymers from vibrational spectra , 1987 .

[20]  B. Wunderlich,et al.  Heat capacities of solid poly(amino acid)s. II. The remaining polymers , 1993 .

[21]  S. Srivastava,et al.  Phonon Dispersion in ω Helical Poly-L-Phenylalanine , 1995 .

[22]  P. Tandon,et al.  Phonons and heat capacity of poly(L-leucine) , 1996 .

[23]  P. Tandon,et al.  Heat capacity and normal modes of poly (L‐valine) in relation to spectra of oligovalines , 1996 .

[24]  P. Tandon,et al.  Vibrational Dynamics and Heat Capacity of Poly(L-lysine) , 1997 .

[25]  P. Tandon,et al.  Heat Capacity and Vibrational Dynamics of Poly(L-glutamic acid) (α Helix) , 1997 .

[26]  P. Tandon,et al.  Vibrational dynamics and heat capacity of -poly( l-serine) , 1997 .

[27]  P. Tandon,et al.  Phonons and their dispersion in poly(S‐benzyl‐L‐cysteine) , 1999 .