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.

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
• Public URL: https://durham-repository.worktribe.com/output/1396752