The role of computational chemistry modeling to enhance flavors and fragrances

In the flavors and fragrances industry, computer-based models are traditionally built on statistical models such as quantitative structure property relationship (QSPR). Research and development projects are typically driven by performing sets of experiences, then used to generate QSPR-based models.

Simcenter Culgi software, part of the Siemens Xcelerator portfolio, enables users to bring in chemical structure and morphology. This allows for a first-principles software tool that digitally investigates and devises patent claims, reducing the number of time-consuming experiments to justify or disprove claims.

Industry challenges, solutions and results

Simcenter Culgi can be used to handle a wide range of molecular architectures such as (block) copolymers, nanoparticles, surfactants and vesicles. The chemistry of peptides, in particular aggregation effects, is part of the portfolio. Simcenter Culgi also has the capabilities to study the release of flavors and fragrances from enclosed systems in which the component release is diffusion-/barrier-driven.

Download the solution brief to discover the challenges, solutions and results for technically enhancing products in the flavors and fragrances industry.