Structure optimization of new pesticide candidate compounds for agriculture using 'Gaussian'
Gaussian
Computational chemistry techniques that support molecular design in pesticide development.
In pesticide development, molecular design that considers the effects on target organisms and the impact on non-target organisms is required. In particular, detailed analysis at the molecular level is essential to predict the activity and toxicity of compounds and to develop safe and effective pesticides. The chemical calculation software "Gaussian" provides cutting-edge electronic state calculations and computational chemistry models to address these complex challenges in pesticide development and supports research and development. 【Application Scenarios】 - Structural optimization of new pesticide candidate compounds - Prediction of compound reactivity and stability - Interaction analysis with target proteins - Molecular property predictions for toxicity assessment 【Benefits of Implementation】 - Narrowing down candidate compounds in the early stages of development - Reduction in the number of experiments and shortening of the development period - Development of safer and more effective pesticides
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basic information
**Features** - High-precision calculations using new DFT functionals (M08HX, MN15, MN15L, PW6B95, PW6B95D3) - Evaluation of molecular vibrational characteristics through anharmonic vibrational analysis methods such as DCPT2 and HDCPT2 - Support for NBO7, deepening molecular orbital analysis - Flexible customization and automation via Python interface - High-speed processing through GPU-based parallel computing **Function List** (Go to the Hyulinks page) https://www.hulinks.co.jp/software/gaussian/#function
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□Request a Quote Here□ (Go to the Hyulinks page) https://www.hulinks.co.jp/software/gaussian/#price
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Applications/Examples of results
There are numerous implementation results in university and corporate research departments. It operates not only on cluster servers and supercomputers but also in cases where it is implemented on desktop servers. □ Please take a look at the catalog □ - General-purpose quantum chemistry calculations / Pre-post program 'Gaussian/GaussView' - Detailed version of Gaussian_GaussView
Line up（1）
| Model number | overview |
|---|---|
| GaussView 6 | https://www.hulinks.co.jp/software/gaussview/ |
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Company information
Even in a rapidly changing world, the philosophy of HuLinks has not changed since its founding. The greatness of humanity lies in our ability to think, create, and carve out a new tomorrow. We aim to contribute to society by providing carefully selected solutions that support this remarkable human ability—intellectual creation—while also offering a more comfortable environment and enhancing productivity.
