We thank the Engineering and Physical Sciences Research Council (grant number GR/T09224).
EPSRC

References

If you present any data in a publication please cite

 

The DichroCalc web interface for dichroism calculations
DichroCalc – Circular and Linear Dichroism Online
B.M. Bulheller & J.D. Hirst, Bioinformatics, 25, 539–540 (2009).

 

Amide ab initio parameter set
Theoretical Studies toward Quantitative Protein Circular Dichroism Calculations
N.A. Besley & J.D. Hirst, J. Am. Chem. Soc., 121, 9636–9644 (1999).

 

Vibrational amide ab initio parameter set
Vibronic Structure in the Far-UV Electronic Circular Dichroism Spectra of Proteins
Z. Li, D. Robinson & J.D. Hirst, Faraday Discuss., 177, 329–344 (2015).

 

Side Chains
Ab Initio Study of Aromatic Side Chains of Amino Acids in Gas Phase and Solution
D.M. Rogers & J.D. Hirst, J. Phys. Chem. A, 107, 11191–11200 (2003).

 

Side Chains with vibrational structures
Quantitative First Principles Calculations of Protein Circular Dichroism in the Near-Ultraviolet
Z. Li & J.D. Hirst, Chem. Sci., 8, 4318–4333 (2017).

 

Charge-Transfer Transitions
Charge-Transfer Transitions in Protein Circular Dichroism Calculations
M.T. Oakley & J.D. Hirst, J. Am. Chem. Soc, 128, 12414–12415 (2006).

 

Naphthalenediimide
Electronic Structure and Circular Dichroism Spectroscopy of Naphthalenediimide Nanotubes
B.M. Bulheller, G.D. Pantoş, J.K.M. Sanders & J.D. Hirst, Phys. Chem. Chem. Phys., 11, 6060–6065 (2009).

 

Oligoureas
Calculations on the Electronic Excited States of Ureas and Oligoureas
M.T. Oakley, G. Guichard, J.D. Hirst, J. Phys. Chem. B, 111, 3274–3279 (2007).

Other CD Resources

DichroWeb
Web server for protein Circular Dichroism spectra deconvolution online.