Charge-transfer transitions in protein circular dichroism spectra

被引：24

作者：

Gilbert, ATB ^{[1
]}

Hirst, JD ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 675卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

charge-transfer; circular dichroism; amide; ab initio;

D O I：

10.1016/j.theochem.2003.12.038

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：

Two peptide dimers (N-acetyl-glycine-N'-methylamide and a hydrogen-bonded dimer of N-methylacetamide) were considered as models for charge-transfer transitions in proteins. Electronic structure calculations at the CASSCF and CASPT2 levels of theory were performed to determine the transition densities and excitation energies for these systems in two separate configurations. These transition properties were incorporated within the matrix method which couples the individual monomer transitions in a protein. The effects of including the charge-transfer transitions on circular dichroism spectra were considered for ideal a-helix and P-sheet structures. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：53 / 60

页数：8

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