Encyclopedia of Biophysics

Living Edition
| Editors: Gordon Roberts, Anthony Watts, European Biophysical Societies

Quantum Mechanical Simulations of Biopolymer Vibrational Spectra

  • Timothy A. KeiderlingEmail author
Living reference work entry
DOI: https://doi.org/10.1007/978-3-642-35943-9_107-1



Quantum mechanical (QM) simulations of vibrational spectra use fundamental QM methods to determine the force field (FF) and predict the frequencies and intensities of IR and Raman spectral transitions with varying degrees of approximations appropriate to biopolymer applications.


Vibrational spectroscopic methods provide important experimental data for studies of biological molecules, peptides, proteins, nucleic acids, and lipids, which are often interpreted via empirical correlation of frequencies and intensities with molecular properties (Hering and Haris 2009; Krimm and Bandekar 1986; Mantsch and Chapman 1996; Tsuboi 1987). However, to develop a deeper understanding of the observed spectra and the changes they undergo when the structure or environment varies, theoretical simulations of the spectra are needed. Initially, empirical models for force field (FF) calculations based on parameters derived from fitting...
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Copyright information

© European Biophysical Societies' Association (EBSA) 2018

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of Illinois at ChicagoChicagoUSA

Section editors and affiliations

  • Andreas Barth
    • 1
  1. 1.Department of Biochemistry and Biophysics, Arrhenius LaboratoriesStockholm UniversityStockholmSweden