Issue 37, 2009

Nitrile groups as vibrational probes of biomolecular structure and dynamics: an overview

Abstract

This paper presents an overview of recent experiments and theoretical developments aimed at using vibrational spectroscopy to understand the structure and dynamics of nitrile-labeled biomolecules. Nitrile groups are excellent vibrational probes of proteins and DNA because they absorb in a region of the spectrum that is relatively free of absorption due to the biomolecule, and they have high extinction coefficients. The vibrational frequency of nitrile groups is also extraordinarily sensitive to its local environment, and thus C[triple bond, length as m-dash]N bonds have been employed in both linear and 2-D infrared (IR) spectroscopy experiments and also as vibrational Stark probes of electric fields in proteins. The interpretation and design of these experiments would be enhanced by accurate calculations of IR spectra from molecular dynamics simulations. Recently, theoretical developments towards computing the vibrational spectrum of nitrile groups in the condensed-phase have been highly successful. A strong synergy between experiment and theory will further promote the use of vibrational spectroscopy of nitrile-labeled biomolecules to address fundamental questions of structure and dynamics that are elusive to other techniques.

Graphical abstract: Nitrile groups as vibrational probes of biomolecular structure and dynamics: an overview

Article information

Article type
Perspective
Submitted
30 Apr 2009
Accepted
19 Jun 2009
First published
31 Jul 2009

Phys. Chem. Chem. Phys., 2009,11, 8119-8132

Nitrile groups as vibrational probes of biomolecular structure and dynamics: an overview

B. A. Lindquist, K. E. Furse and S. A. Corcelli, Phys. Chem. Chem. Phys., 2009, 11, 8119 DOI: 10.1039/B908588B

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