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.

Related Products

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

Maestro

Complete modeling environment for your molecular discovery

Macro-pKa

Accurate, physics-based modeling of the aqueous ionization and speciation behavior of small molecules

AutoTS

Automatic workflow for locating transition states for elementary reactions

Jaguar Spectroscopy

Conformationally-dependent spectroscopic characterization based on quantum mechanics calculations

Publications

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

Life Science
In silico enabled discovery of KAI-11101, a preclinical DLK inhibitor for the treatment of neurodegenerative disease and neuronal injury
Materials Science
Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand
Materials Science
Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies
Materials Science
Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity
Materials Science
Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry
Materials Science
Microwave-assisted Cu(i)-catalyzed one-pot tandem synthesis of pyridoimidazole-fused quinolines as new antimycobacterial agents: DFT and ESI-HRMS study
Materials Science
Rational Ligand Design of Heteroleptic Iridium (III) Complexes toward Nearly Perfect Horizontal Dipole Orientation for Highly Efficient Red-Emitting Phosphorescent Organic Light-Emitting Diodes
Materials Science
Highly efficient organic light emitting diodes fabricated by solution process with new hole transport materials cross-linked at 120 °C
Materials Science
Lifetime evaluation of thermally activated delayed fluorescence materials according to the positions of CN substituents
Materials Science
High-throughput screening of hole transport materials for quantum dot light-emitting diodes

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.