title: Pep-Calc.com: a set of web utilities for the calculation of peptide and peptoid properties and automatic mass spectral peak assignment.
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.
authors.affiliation: Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK. contact@pep-calc.com.
authors.forename: Sam
authors.initials: S
authors.lastname: Lear
authors.affiliation: Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK.
authors.forename: Steven L
authors.initials: SL
authors.lastname: Cobb
mesh_terms: D000465:Algorithms; D020407:Internet; D007526:Isoelectric Point; D013058:Mass Spectrometry; D008970:Molecular Weight; D010455:Peptides / Q000737:chemistry*; D034444:Peptoids / Q000737:chemistry*; D000072757:Protein Conformation, beta-Strand; D012984:Software
chemical_list: D010455:Peptides; D034444:Peptoids
keywords: Automatic mass assignment; Calculated properties; Calculator; ChemDraw export; Peptide; Peptoid