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Jaguar for Life Science

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

Background Image Jaguar for Life Science
Structure prediction of molecular systems at unmatched speed

Structure prediction of molecular systems at unmatched speed

Jaguar is a well-validated, robust, high-performance quantum mechanics package that applies rapid ab initio calculations to accurately predict structures and compute molecular properties of novel molecular systems of all sizes.

Key Capabilities

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Access a diversity of DFT functionals

With analytic second derivatives and dispersion corrections

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Model solvent effects

Model important solvent effects by a variety of implicit solvation models

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Construct reaction coordinates

Between reactants, products, and transition states; generate potential energy surfaces with respect to variations in internal coordinates

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Use automated workflows for advanced analysis

Including pKa prediction, conformationally-averaged VCD and ECD spectroscopy, tautomer generation and ranking, and heat of formation

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Generate publication-quality 3D surfaces

Including molecular orbitals, electrostatic potential projected on isodensity, spin density, and non-covalent interactions

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Easily scale to different molecular sizes

Which facilitates the study of large, challenging real-world systems

Case studies & resources

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

Morphic Therapeutic leverages digital chemistry strategy to design a novel small molecule inhibitor of α4β7 integrin

Collaborative enterprise platform and physics-based digital assays empower a team of experts to tackle a challenging target — α4β7 integrin

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

Stereoisomers of pharmaceutically relevant molecules may have different effects on living organisms. Therefore, knowledge of the absolute stereo-configuration of the synthesized drug is of critical importance.

Schrödinger solutions for small molecule protonation state enumeration and pKa prediction

The pKa of a drug is a key physicochemical property to consider in the drug discovery process given its importance in determining the ionization state of a molecule at physiological pH.

Jaguar Datasheet

Learn more about the technical details of Jaguar and its applications.

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Automatic workflow for locating transition states for elementary reactions

Jaguar Spectroscopy

Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations


Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science
High-throughput screening of hole transport materials for quantum dot light-emitting diodes
Materials Science
Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance
Materials Science
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and thestudy of the effect of the quinoxalinone core in the pi-electron bridge on thelinear and nonlinear optical properties
Materials Science
Chemical reaction networks explain gas evolution mechanisms in Mg-Ion batteries
Materials Science
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and the study of the effect of the quinoxalinone core in the –electron bridge on the linear and nonlinear optical properties
Materials Science
Tuning Nitrogen-Doped Carbon Electrodes via Synthesis Temperature Adjustment to Improve Sodium-and Lithium-Ion Storage
Materials Science
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases
Materials Science
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation
Materials Science
A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight
Materials Science
Dense Local Triplet States and Steric Shielding of a Multi-Resonance TADF Emitter Enable High-Performance Deep-Blue OLEDs

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.


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.