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Quantum Chemistry

OpenEye provides you with diverse tools to understand molecules at the electronic level of detail. Experiments complemented with highly-accurate quantum calculations can provide valuable mechanistic insights. OpenEye’s Orion cloud-native platform enables you to easily use quantum methods with various molecular modeling and simulations techniques to solve your most challenging scientific problems, fast.

Quantum torsion graph.

Trusted Science.

Psi4 Quantum Chemistry

Optimized for usability and cloud-performance, OpenEye's implementation of Psi4 is for tailored for novice and experienced users. Included with Orion® Small Molecule Discovery Suite

Gaussian 16

The widely accepted industry standard quantum calculation is now easier to use, more automatable, and faster in the Orion Gaussian Module

ROCS X: AI-Enabled Molecular Search Unlocks Trillions
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch
Science Brief: Binding Free Energy Redefined: Accurate, Fast, Affordable
Webinar: ML-Enabled integration of affinity prediction and lead discovery: 3D-QSAR
Conversations at CUP: Geoff Skillman & Charlotte Deane
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