Materials Modeling and Simulations Webinar - 27-04-2017

7:30am PST/10:30am EST/4:30pm CET

Topic: High Throughput Virtual Screening and Innovation Using QSPR in MAPS

This is part of Scienomics' monthly web seminar series which covers all aspects of Materials Science modeling and simulations with MAPS software platform including strategic application of M&S tools to solve business critical scientific challenges. If you are interested in previously recorded webinars, please email



Chemistry savvy informatics approaches such as Quantitative Structure Properties Relationship (QSPR) are highly valuable for materials research.  This method allows to rapidly link a desired property with molecular features and can therefore replace experiments to screen over thousands of compounds and find those with desired properties. Furthermore the analysis of the data allows to recover meaningful information to generate new molecules with improved properties and therefore generate innovation.


During this one hour webinar, we will demonstrate how to use these approaches to model properties for different types of materials following the typical BUILD > SIMULATE > ANALYZE protocol within Scienomics' MAPS multiscale platform. We will also present how automated workflows within MAPS can be used to rapidly and accurately screen databases to find molecules with best properties or generate new molecules with improved properties.

Examples presented will include:

  • Modeling Polymer Glass Transition Temperature
  • Improving Catalytic Activity of Polymerization Catalyst
  • Additives with optimal solubility, viscosity and surface tension properties
  • Optimization of sulfure free, chromium free corrosion inhibitors

We will be pleased to have you with us!


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