Structure optimization of compounds for pharmaceuticals using 'Gaussian'
Cutting-edge computational chemistry technology that accelerates new drug design.
In the pharmaceutical industry, the process of new drug development requires the prediction of the physical properties of candidate compounds and the analysis of reaction pathways. Understanding the relationship between the structure and function of compounds accurately is essential for efficient molecular design. Inadequate calculations or analyses can lead to prolonged development times and increased costs. The chemical calculation software 'Gaussian' provides cutting-edge methods for electronic state calculations and computational chemistry models, supporting research and development in new drug design. [Usage Scenarios] - Structural optimization of candidate compounds - Exploration and analysis of reaction pathways - Prediction of physical properties of compounds [Effects of Implementation] - Efficient screening of new drug candidate compounds - Acceleration of the development process - Reduction of research and development costs
basic information
**Features** - High-speed processing through GPU-based parallel computation - Utilization of new DFT functionals (M08HX, MN15, MN15L, PW6B95, PW6B95D3) - Support for anharmonic vibrational analysis methods such as DCPT2 and HDCPT2 - Support for NBO7 - Extensibility through a Python interface **List of Functions** (Go to the Hyulinks page) https://www.hulinks.co.jp/software/gaussian/#function
Price information
□Request a Quote Here□ (Go to the Hyulinks page) https://www.hulinks.co.jp/software/gaussian/#price
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Model number/Brand name
Gaussian
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 has cases where it is implemented on desktop servers. □ Please take a look at the catalog □ - General-purpose quantum chemistry calculations / Pre-post programs '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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