Jaguar Spectroscopy
Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations
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.
Key Capabilities
Fast VCD/IR, ECD/UV-vis, and NMR calculations with a pseudospectral DFT implementation
Automated Boltzmann averaging of VCD/IR, ECD/UV-vis, and NMR spectra, as well as alignment of VCD/IR theoretical and experimental spectra
Support for water, chloroform, ethanol, methanol, DMSO, and acetonitrile solvents through an implicit solvent model in VCD/IR and ECD/UV-vis spectra modeling
Simulated NMR spectra of isotopes 1H, 13C, 15N, 19F, and 31P and support of partly deuterated compounds
Highly accurate, automated conformational search with proprietary OPLS4 force field
Needleman-Wunsch and scaling algorithms for automated alignment of theoretical and experimental VCD/IR 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
VCD/IR, ECD/UV-vis, and NMR spectra prediction 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
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
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
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Other Resources