Jaguar Spectroscopy

Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations

Jaguar Spectroscopy

Accurately predict VCD/IR, ECD/UV-vis, and NMR spectra using an automated workflow

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

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Key Capabilities

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Fast VCD/IR, ECD/UV-vis, and NMR calculations with a pseudospectral DFT implementation
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Automated Boltzmann averaging of VCD/IR, ECD/UV-vis, and NMR spectra, as well as alignment of VCD/IR theoretical and experimental spectra
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Support for water, chloroform, ethanol, methanol, DMSO, and acetonitrile solvents through an implicit solvent model in VCD/IR and ECD/UV-vis spectra modeling
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Simulated NMR spectra of isotopes 1H, 13C, 15N, 19F, and 31P and support of partly deuterated compounds
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Highly accurate, automated conformational search with proprietary OPLS4 force field
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Needleman-Wunsch and scaling algorithms for automated alignment of theoretical and experimental VCD/IR spectra


Discover how Schrödinger technology is being used to solve real-world research challenges.

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

VCD/IR, ECD/UV-vis, and NMR spectra prediction with Jaguar Spectroscopy

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Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.


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