Pep-Calc.com: a set of web utilities for the calculation of peptide and peptoid properties and automatic mass spectral peak assignment

Lear, S.; Cobb, S.L.

doi:10.1007/s10822-016-9902-7

Pep-Calc.com: a set of web utilities for the calculation of peptide and peptoid properties and automatic mass spectral peak assignment

Lear, S.; Cobb, S.L.

Authors

S. Lear

Professor Steven Cobb s.l.cobb@durham.ac.uk
Professor

Abstract

The ability to calculate molecular properties such as molecular weights, isoelectric points, and extinction coefficients is vital for scientists using and/or synthesizing peptides and peptoids for research. A suite of two web utilities: Peptide Calculator and Peptoid Calculator, available free at http://www.pep-calc.com, are presented. Both tools allow the calculation of peptide/peptoid chemical formulae and molecular weight, ChemDraw structure file export and automatic assignment of mass spectral peaks to deletion sequences and metal/protecting group adducts. Peptide Calculator also provides a calculated isoelectric point, molar extinction coefficient, graphical peptide charge summary and β-strand contiguity profile (for aggregation-prone sequences), indicating potential regions of synthesis difficulty. In addition to the unique automatic spectral assignment features offered across both utilities, Peptoid Calculator represents a first-of-a-kind resource for researchers in the field of peptoid science. With a constantly expanding database of over 120 amino acids, non-natural peptide building blocks and peptoid building blocks, it is anticipated that Pep-Calc.com will act as a valuable asset to those working on the synthesis and/or application of peptides and peptoids in the biophysical and life sciences fields.

Citation

Lear, S., & Cobb, S. (2016). Pep-Calc.com: a set of web utilities for the calculation of peptide and peptoid properties and automatic mass spectral peak assignment. Journal of Computer-Aided Molecular Design, 30(3), 271-277. https://doi.org/10.1007/s10822-016-9902-7

Journal Article Type	Article
Acceptance Date	Feb 12, 2016
Online Publication Date	Feb 24, 2016
Publication Date	Mar 1, 2016
Deposit Date	Dec 7, 2015
Publicly Available Date	Mar 8, 2016
Journal	Journal of Computer-Aided Molecular Design
Print ISSN	0920-654X
Electronic ISSN	1573-4951
Publisher	Springer
Peer Reviewed	Peer Reviewed
Volume	30
Issue	3
Pages	271-277
DOI	https://doi.org/10.1007/s10822-016-9902-7

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Advance online version © The Author(s) 2016 Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.