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ChemCalc specifications


Unique identifier OMICS_02420
Name ChemCalc
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Luc Patiny

Publication for ChemCalc

ChemCalc citations


Isolation and characterization of a minimal building block of polyubiquitin fibrils

Sci Rep
PMCID: 5807323
PMID: 29426858
DOI: 10.1038/s41598-018-21144-z

[…] acid (wako) in 50% acetonitrile (nacalai tesque) and 0.1% trifluoroacetic acid (wako) on an mtp 384 target plate (bruker-daltonics). the theoretical monoisotopic mass was calculated by using the chemcalc web application., , electronic supplementary material , supplementary information accompanies this paper at 10.1038/s41598-018-21144-z., publisher's note: springer nature remains neutral […]


Mosquito larvicidal activity of Cassia tora seed extract and its key anthraquinones aurantio obtusin and obtusin

PMCID: 5681828
PMID: 29126433
DOI: 10.1186/s13071-017-2512-y

[…] oxygens ≤ 50; nitrogens ≤ 10; chlorines ≤ 10; sulfurs ≤ 10. the empirical formula generated was used to predict structures that were proposed based on the online database (metlin, chemspider and chemcalc, csi:fingerid), fragmentation pattern and literature [–]., mosquito larvicidal assay was carried out following standard procedure described by who [] and adopted by ndung’u et al. [–] […]


New Disulfide Stabilized Fold Provides Sea Anemone Peptide to Exhibit Both Antimicrobial and TRPA1 Potentiating Properties

PMCID: 5450702
PMID: 28468269
DOI: 10.3390/toxins9050154

[…] peptide with the default setting for d-cutoff values and no tm regions selected. the theoretical molecular weight and the pi value of ueq 12-1 were calculated using the expasy program [], while chemcalc [] was employed for theoretical monoisotopic mass elucidation., the recombinant ueq 12-1 was produced as a fusion protein with a thioredoxin domain using an escherichia coli shuffle® t7 […]


Novel Antimicrobial Peptides EeCentrocins 1, 2 and EeStrongylocin 2 from the Edible Sea Urchin Echinus esculentus Have 6 Br Trp Post Translational Modifications

PLoS One
PMCID: 4805251
PMID: 27007817
DOI: 10.1371/journal.pone.0151820

[…] evolutionary distances computed using the poisson correction method [] were constructed by the mega 6.06 software ( []. mass spectrum predictions were performed with the chemcalc online prediction software ( [] using the peptides tool with resolution set to 0.001. graphs were made using graphpad prism v 6.00 for windows (graphpad software, […]


Metabolomics Based Discovery of Small Molecule Biomarkers in Serum Associated with Dengue Virus Infections and Disease Outcomes

PLoS Negl Trop Dis
PMCID: 4768770
PMID: 26913918
DOI: 10.1371/journal.pntd.0004449

[…] the dhf/dss, df and nd disease outcomes are listed in and tables (nicaraguan and mexican serum differentiating metabolites, respectively). the chemical formulas were calculated using chemcalc (institute of chemical sciences and engineering) []. the metabolites are listed by the metabolomics standard initiative (msi) level of identification [, ]., msi level 1: identified […]


High Resolution Mass Spectrometry of Polyfluorinated Polyether Based Formulation

J Am Soc Mass Spectrom
PMCID: 4723628
PMID: 26519300
DOI: 10.1007/s13361-015-1269-9

[…] for each instrument. the data analysis 4.2 (bruker daltonics) and the thermo xcalibur 2.2 qual browser (thermo scientific) were used for the qqtof and orbitrap data respectively. additionally, the chemcalc molecular formula finder [] was used aside from the equivalent built-in chemical formula functions in the software., the mass spectral data from the orbitrap were extracted into a microsoft […]

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ChemCalc institution(s)
Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

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