Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue

Brkljaca Z, Condic-Jurkic K, Smith AS, Smith DM (2012)

Publication Language: English

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2012

Journal

Journal of Chemical Theory and Computation American Chemical Society

Publisher: AMER CHEMICAL SOC

Book Volume: 8

Pages Range: 1694-1705

Journal Issue: 5

URI: http://pubs.acs.org/doi/pdf/10.1021/ct200868y

DOI: 10.1021/ct200868y

Abstract

We have investigated the conformational phase spaces of both Met-enkephalin and Ada-enkephalin in 2,2,2-trifluoroethanol in order to connect them to their respective CD spectra. To this end, we have characterized the conformational preferences of the zwitterionic and neutral forms of Met-enkephalin and of both the R- and the S-epimers of Ada-enkephalin, as obtained by classical molecular dynamics. The CD spectrum for each peptide was subsequently obtained with a procedure of successive averaging, which accounts for the behavior of the solvent, the side chains, and the backbone variations of the peptides. To make an appropriate comparison with experimental results, we have produced composite spectra that account for the appropriate contributions of the zwitterionic and neutral forms of the peptides as well as the expected epimeric ratio. Such a procedure results in theoretically obtained CD spectra that show significant promise in terms of reproducing their experimentally measured counterparts.

Authors with CRIS profile

Zlatko Brkljaca Physics Underlying Life Science (PULS) Karmen Condic-Jurkic Physics Underlying Life Science (PULS) Ana-Suncana Smith Physics Underlying Life Science (PULS)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Related research project(s)

Computational Studies of Protein Structure and Function Jan. 1, 2007 - Dec. 31, 2014

Involved external institutions

Rudjer Boskovic Institute (RBI) / Institut Ruđer Bošković (IRB) HR Croatia (HR)

How to cite

APA:

Brkljaca, Z., Condic-Jurkic, K., Smith, A.-S., & Smith, D.M. (2012). Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue. Journal of Chemical Theory and Computation, 8(5), 1694-1705. https://doi.org/10.1021/ct200868y

MLA:

Brkljaca, Zlatko, et al. "Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue." Journal of Chemical Theory and Computation 8.5 (2012): 1694-1705.

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