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

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.

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Documentation

Jaguar

A well-validated, robust, high-performance quantum mechanics package.

Life Science Documentation

Jaguar

A well-validated, robust, high-performance quantum mechanics package.

Life Science Tutorial

Computational Ellipsometry

Learn how to compute the refractive index and extinction coefficient of systems of organic optoelectronics.

Materials Science Tutorial

Introduction to Geometry Optimizations, Functionals and Basis Sets

Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.

Materials Science Tutorial

Singlet-Triplet Intersystem Crossing Rate

Learn to compute the singlet-triplet intersystem crossing rate for a system of organic optoelectronics.

Materials Science Tutorial

Modeling the Formation and Decomposition of Nitrosamines

Tutorial that explains how to understand the formation and decomposition of Nitrosamines.

Materials Science Tutorial

Singlet Excitation Energy Transfer

Learn to compute the singlet excitation energy transfer on an organic molecule and analyze the results.

Life Science Tutorial

NMR Spectra Prediction

Learn to predict nuclear magnetic resonance (NMR) spectra.

Materials Science Tutorial

NMR Spectra Prediction

Learn to predict nuclear magnetic resonance (NMR) spectra.

Materials Science Tutorial

pKa Predictions with Jaguar pKa

Predict the pKa of organic molecules with more than one acidic functional group.

Related Products

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

Virtual Cluster

Secure, scalable environment for running simulations on the cloud

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 Publication

In silico enabled discovery of KAI-11101, a preclinical DLK inhibitor for the treatment of neurodegenerative disease and neuronal injury

Life Science Publication

Calculating apparent pKa values of ionizable lipids in lipid nanoparticles

Materials Science Publication

Catalytic Intermolecular Asymmetric [2π + 2σ] Cycloadditions of Bicyclo[1.1.0]butanes: Practical Synthesis of Enantioenriched Highly Substituted Bicyclo[2.1.1]hexanes

Materials Science Publication

Investigation of the atomic layer etching mechanism for Al2O3 using hexafluoroacetylacetone and H2 plasma

Materials Science Publication

Olefination with sulfonyl halides and esters:Mechanistic DFT and experimental studies, andcomparison with reactivity of phosphonates

Materials Science Publication

Low pKa Phosphido-Boranes Capture Carbon Dioxide with Exceptional Strength: DFT Predictions Followed by Experimental Validation

Materials Science Publication

Chemical Nature and Control of High-k Dielectric/III-V Interfaces

Materials Science Publication

Machine learning-based design of pincer catalysts for polymerization reaction

Materials Science Publication

Computational and Machine Learning-Assisted Discovery and Experimental Validation of Conjugated Sulfonamide Cathodes for Lithium-Ion Batteries

Life Science Publication

Quantum chemical package Jaguar: A survey of recent developments and unique features

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.