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fact sheet

Simcenter Culgi's Multiscale Computational Chemistry Simulations Improve Preclinical Drug Testing and Development

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Simcenter Culgi software is a computational chemistry solution used by innovative companies in the oil and gas, chemical, personal care, and pharmaceutical industries. Culgi software and services add value to preclinical research for drug discovery and development in the pharmaceutical industry. Simcenter Culgi also supports the use of coarse-grained simulations to determine the behavior of potential drug molecules in a complex environment.

Simcenter Culgi's Multiscale Computational Chemistry Simulations

Preclinical trials have encountered challenges such as membrane-crossing efficacy, crystal stability/dissolvability into the appropriate systems, and questions about whether a reaction is caused by genetic or drug interference. Simcenter Culgi is made up of automated fragmentation and parametrization (AFP), dissipative particle dynamics (DPD) based on the Conductor-like Screening Model for realistic Solvents (COSMO-RS), multi-simulation capabilities, and an all-lattice-directional crystal structure.

Some of the benefits of using these tools:

  • Enhance drug discovery and development in preclinical research

  • Evaluate the complicated behavior of prospective medication compounds

  • Provide the essential tools for cell membrane simulations

  • First calculated approach for exploring crystal agglomeration with one unified notion

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