Linear and nonlinear infrared signatures of local α- and 310-helical structures in alanine polypeptides

被引：66

作者：

Moran, AM ^{[1
]}

Park, SM ^{[1
]}

Dreyer, J ^{[1
]}

Mukamel, S ^{[1
]}

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 08期

关键词：

D O I：

10.1063/1.1538243

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vibrational exciton Hamiltonians for the amide I and amide A modes of both the alpha- and 3(10)-helical conformations of a fifteen unit polyalanine oligomer CH3-CO(Ala)(15)-NHCH3 are constructed using density-functional calculations for smaller model peptides. Energy levels as well as the transition dipoles of all singly and doubly excited-state manifolds are calculated. A variety of C-13-substituted isotopic derivatives are examined with respect to their ability to reveal differences in local secondary structures in two-dimensional infrared spectra in the amide I region. Amide mode anharmonicities are predicted to be valid indicators of secondary helical structures. (C) 2003 American Institute of Physics.

引用

页码：3651 / 3659

页数：9

共 82 条

[31] VIBRATIONAL CIRCULAR-DICHROISM IN AMINO-ACIDS AND PEPTIDES .7. AMIDE STRETCHING VIBRATIONS IN POLYPEPTIDES [J].