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. 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 Capabilities
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
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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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
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.
Other Resources