A Method to Calculate the Affinity and Templating Ability of a Molecule for a Nanoporous Host Framework using a Multi-Factor Index that uses Simulation Outcomes as Component Indices
Invention type: Technology
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Case number: #22905
A computer-implemented method calculates the affinity and templating ability of a molecule for a nanoporous host framework using a multi-factor index that uses simulation outcomes as component indices. Component factors of the multi-factor index may include, for example, binding energy, competition energy, and/or directivity energy. the multi-factor index may be used to analyze how known molecules template the formation of known frameworks.
Researchers
Rafael Gomez-Bombarelli
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Daniel Schwalbe Koda
Departments: Department of Materials Science and Engineering
Technology Areas: Chemicals & Materials: Nanotechnology & Nanomaterials
Impact Areas: Advanced Materials
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molecule selection using simulation and ranking based on binding matrices
United States of America | Published application
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