In addition, both sites offer automatic assignment of mass spectral peaks to deletion sequences, metal ion adducts and protected byproducts, as well as the option to download structures in ChemDraw format for the sequences entered. We present a pair of web tools: Peptide Calculator and Peptoid Calculator, for chemical formula and molecular weight calculation of peptides and peptoids.
Few of these are designed specifically with the synthetic peptide chemist in mind however, and furthermore, to the best of our knowledge, no freely available web services exist for the calculation of peptoid molecular properties or assignment of peptoid synthesis mass spectra. While the ExPASy portal acts as the most comprehensive protein property calculation resource for molecular biology, other more specific tools exist, such as ChemCalc, PredictProtein, IMSPeptider, POTAMOS, Top Pred, CheckMyMetal, AFAL and a host of other peptide property calculation utilities. While a plethora of peptide and protein property calculation tools are accessible online, very few offer mass spectral peak assignment functionality, and for those that do this is often extremely limited. Furthermore, the process of assigning peptide byproducts in mass spectra resulting from residue deletions or incomplete protecting group removal during a synthesis can be a laborious and time consuming process, and access to freely available automatic assignment tools is necessary to improve workflow and increase research efficiency. With a constantly expanding database of over 120 amino acids, non-natural peptide building blocks and peptoid building blocks, it is anticipated that 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.Ĭonvenient and rapid access to calculated molecular properties is essential for researchers using and/or synthesizing peptides and peptidomimetics for biophysical or life sciences applications.
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. 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. 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.
CALCULATE PI OF PEPTIDE CHAIN FREE
A suite of two web utilities: Peptide Calculator and Peptoid Calculator, available free at, are presented. 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.
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