Jaguar Spectroscopy

Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations

Accurately predict VCD and ECD spectra using an automated workflow 

Jaguar Spectroscopy is an advanced computational spectra prediction tool that helps characterize the molecular structure of small molecules.

  • Perform accurate and rapid computational prediction of VCD and ECD spectra with an automated workflow
  • Determine stereo configuration in chiral molecules without crystallizing the molecule or using X-ray spectroscopy
  • Benefit from the combined accuracy of conformational search by MacroModel and fast calculations based on pseudo-spectral density functional theory with Jaguar

Key Features

  • Fast VCD and ECD calculations from a pseudo-spectral DFT implementation
  • Easy-to-use graphical interface via Maestro 
  • Highly accurate conformational predictions using the OPLS4 force field
  • Availability of multiple conformational search options
  • Support for water, chloroform, ethanol, methanol, DMSO, and acetonitrile solvents through an implicit solvent model
  • Automated Boltzmann averaging and alignment of IR and VCD theoretical and experimental spectra

White Paper

Improving absolute configuration assignments with vibrational circular dichroism (VCD) by modeling solvation and dimerization effects (Read more)


Related Applications & Products



Cytotoxic Metabolites from the Antarctic Psychrophilic Fungus Oidiodendron truncatum. Liyuan Li, Dehai Li, Yepeng Luan, Qianqun Gu, and Tianjiao Zhu. J. Nat. Prod. 2012, 75, 5, 920–927 

Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm. Böselt, L; Sidler, D; Kittelmann, T; Stohner, J; Zindel, D; Wagner, T; Riniker, S. J. Chem. Inf. Model. 2019, 59, 5, 1826–1838.

Penipyridones A–F, Pyridone Alkaloids from Penicillium funiculosum Haibo Zhou, Liyuan Li, Chongming Wu, Tibor Kurtán, Attila Mándi, Yankai Liu, Qianqun Gu, Tianjiao Zhu, Peng Guo, and Dehai Li. J. Nat. Prod. 2016, 79, 7, 1783–1790

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