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Jaguar Spectroscopy

Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations

Jaguar Spectroscopy

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

Resources

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

Accurately predict VCD and ECD spectra with Jaguar Spectroscopy

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Related Products

Learn more about the related computational technologies available to progress your research projects.

Jaguar

Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties

OPLS4 & OPLS5 Force Field

A modern, comprehensive force field for accurate molecular simulations

Maestro

Complete modeling environment for your molecular discovery

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.

Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.