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San Diego, CA (OBBeC) – Accelrys has announced the release of Materials Studio 4.3, the newest version of its materials modelling and simulation platform.
This new release, according to the company, delivers a range of tools that extends modelling and simulation capabilities to systems larger than ever before. Tools in the areas of quantum mechanics, mesoscale modelling, and polymorph prediction enable users to increase the complexity of systems that can be modelled in the fields of nanomaterials, molecular crystals, polymers and organic chemistry.  Materials Studio ONETEP can model large systems with thousands of atoms fully quantum mechanically, providing unprecedented accuracy for systems of this size. Materials Studio ONETEP is able to scale calculations across hundreds of CPUs, making efficient use of computational resources.
QMERA, a hybrid technology, enables researchers to combine quantum and molecular mechanics in a single calculation for the prediction of structural, thermodynamic, and electronic properties up to an order of magnitude faster than traditional quantum calculations without compromising accuracy.
Mesotek is a next-generation field-based mesoscale application enabling users to increase the complexity of systems that can be modelled in the fields of nanomaterials, molecular crystals, polymers and organic chemistry. Materials Studio Mesotek provides a coarse-grained approach that allows the combination of soft and hard materials in a single calculation.
As a result of continued collaboration with the Cambridge Crystallographic Data Centre (CCDC), Materials Studio 4 .3 includes a new tool, Motif, which allows users to categorize hydrogen bonding topology and to score polymorphs by comparing to known packing arrangements–information that can be used to select optimum solvents and co-crystals for achieving a particular crystal form.
Materials Studio 4.3 also delivers a force field editor, methods for improved prediction of band structure, and new tools for studying surfaces.
"By providing a complete multiscale modelling environment, Materials Studio 4.3 extends our customers' modelling and simulation capabilities to systems larger and more complex than ever before, delivering results that can be used at the molecular or the engineering scale" said Accelrys' President and Chief Executive Officer Mark J. Emkjer. "When combined with our advanced analytics and data integration platform, we are creating flexible, customizable and fully integrated scientific business intelligence solutions that help our customers solve key problems throughout the research and development process." >> www.accelrys.com/products/materials-studio
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