Multiscale Modeling and Simulation Platform for Materials and Life Sciences J-OCTA

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J-OCTA is an integrated platform for materials and life sciences.

Understanding and Visualizing Hidden Phenomena

J-OCTA builds multiscale models spanning from the atomistic and molecular scale to the micrometer scale, enabling the reproduction and visualization of structures and phenomena that are difficult to observe directly in experiments. It supports a wide range of applications—from polymers, composites, batteries, thin films, and coatings in the materials sciences to drug discovery, pharmaceutical formulation, biomaterials, and membrane structure analysis in the life sciences. Simulations across different scales can be linked seamlessly within a common platform, allowing users to capture everything from molecular-level interactions to macroscopic properties and functional behavior. This capability aids in elucidating complex mechanisms, establishing new design guidelines, and streamlining the workflow from early-stage research through prototyping and validation.

Enhancing R&D Efficiency and Accuracy through Materials Informatics

J-OCTA integrates multiscale simulation with data science, enabling efficient high-throughput evaluation for property prediction, inverse analysis, and parameter optimization. In the materials field, this facilitates the design of novel materials, while in the life sciences it supports the optimization of pharmaceuticals and functional molecules—improving both the speed and accuracy of the entire R&D cycle. By leveraging computational and experimental results together, it reduces the need for repeated prototyping and testing while enabling more reliable designs. Through its integration with machine learning—an approach often referred to as Materials Informatics—J-OCTA can also make use of historical data and external knowledge, uncovering conditions and compositions that might otherwise be overlooked. This approach is a powerful asset for maximizing results within limited time and resources.

Broad Applications Powered by an Intuitive Interface and Extensive Case Studies

J-OCTA is an integrated modeling and simulation platform widely adopted by manufacturers and research institutions worldwide. It delivers proven results across diverse fields—from the design of industrial materials such as batteries, polymers, and composites to the analysis of drug formulations and biomaterials.
For example, in the battery field, J-OCTA enables analysis from electrode manufacturing processes down to microscopic properties, providing valuable insights for performance optimization. In life sciences, it supports applications such as drug design and formulation development by modeling phenomena like the self-assembly and permeability of lipid nanoparticles and membrane structures.
With an intuitive GUI, a rich library of case studies, and a robust support system built on accumulated expertise, J-OCTA provides an environment where users can confidently transition from initial implementation to practical application.

Developer

JSOL Corporation

■ Key Features & Services

Multiscale Structure and Property Prediction

J-OCTA provides consistent prediction of structures and properties from the nanometer to the micrometer scale, supporting a wide range of targets including polymers, composites, energy materials, electronic materials, thin films and coatings, pharmaceuticals, drug formulations, and biomaterials. Covering methods from quantum calculations to molecular dynamics, coarse-grained modeling, and continuum analysis, it supports the understanding of complex phenomena and the creation of new design guidelines in research and development.

Data-Driven Design and Optimization Support

J-OCTA’s MI-Suite integrates simulation with data science to accelerate data-driven design of materials and formulations. It supports the creation of structure–property databases through high-throughput simulations, QSPR (Quantitative Structure–Property Relationship) modeling to predict properties from molecular structures, inverse analysis to propose molecular structures from desired properties, calculation of molecular descriptors, and integration with external databases. In addition, advanced acceleration techniques—such as MD-GAN, which estimates long-time behavior from short molecular dynamics runs—enable efficient exploration and optimization.

Extensive Case Data and Implementation Support

Leveraging a wealth of case studies and expertise accumulated through adoption by manufacturing companies and research institutions worldwide, J-OCTA offers a support framework that ensures ease of use for both first-time users and experienced researchers. The case study database and scenario functions enable the sharing and reuse of analysis workflows, facilitating smooth deployment within teams and across different fields.

■ Key Simulation & Use Cases

We present simulation and application examples of J-OCTA

J-OCTA showcases analysis examples across a wide range of fields, including batteries, polymers, composite materials, thin films, drug discovery and formulation, and biomaterials. Some case studies in the database include sample files and scenario data, allowing you to reproduce workflows immediately. New case studies can also be developed upon request. The official OCTA website provides a publication list and a case study collection, which we encourage you to explore.

  • J-OCTA is the commercial version of OCTA, an integrated simulation system for soft materials developed through industry–academia collaboration projects. OCTA itself is open-source software.
    OCTA Website
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