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A Comprehensive Key to Understanding Processes in Solutions

Let Your Data Take Your Business to Higher Grounds

Software for Multiscale Modeling Inc. is a comprehensive solution to address requirements for Pharmaceutical Industry, and Material Science Requirements. The software solution provided consists of a system of high performance computing codes for advanced calculations of chemical processes in solution, designed based on molecular theory of solvation stemming from the first principles statistical thermodynamics. A core engine to achieve solvation thermodynamics is the Three-Dimensional Reference Interaction Site Model (3D-RISM). It comprises efficient and well parallelized programs for standard computational chemistry applications in solution, extending to drug development platform, material applications, and electronic structure simulations.

Our software modules run under UNIX/Linux, OS-X (Mountain Lion onwards), and Windows(R) based systems. Software for Multiscale Modeling (SMM) is a platform for development of molecular solvation theory. The SMM team constantly works on improving and extending the functionality and documentation of the program.

The most important features are described in the Software page. For scope and accuracy of the protocol, please see the Science behind the code page. For further information on licensing and support, please visit our Support page.

  • Based on statistical physics and chemistry

  • High accuracy and speed    of calculation

  • Extensively validated         for different classes of molecules

  • Can be deployed for          any known solvent

  • New solvents can be calibrated easily based on the experimental database

  • Highly predictive for novel applications

  • Fragment binding for    drug development

  • Solvent screening

  • Molecular partitioning 

  • Extensive technical and scientific support

  • Suitable for applications  in interdisciplinary research areas

  • For users of all levels          of expertise

  • Interfaced with quantum chemistry software packages (Molecular Operating Environment)

  • Molecular dynamic simulations are supported via the AMBER® package

  • Molecular Docking for drug development applications

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