Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 30, Issue 3, Pages 271-277Publisher
SPRINGER
DOI: 10.1007/s10822-016-9902-7
Keywords
Peptide; Peptoid; Calculated properties; Automatic mass assignment; ChemDraw export; Calculator
Categories
Funding
- Engineering and Physical Sciences Research Council (EPSRC)
- Engineering and Physical Sciences Research Council [1213303] Funding Source: researchfish
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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 beta-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.
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