June 19, 2008 — Accelrys, Inc. has released Materials Studio 4.3, the newest version of its materials modeling and simulation platform. Materials Studio 4.3 enables multiscale modeling by introducing new functionality in the areas of quantum mechanics and mesoscale modeling. Accelrys continues its partnership with Cambridge Crystallographic Data Centre by enhancing computational predictions with experimental results to create decision support tools in the area of molecular crystallization.
Materials Studio ONETEP can model large systems with thousands of atoms fully quantum mechanically, promising 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 modeled 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.
Motif, a tool for polymorph prediction, interfaces with CCDC’s Mercury software to extract hydrogen bond information from the Cambridge Structural Database. Materials Studio Motif allows for a knowledge-based approach to categorize and rank crystal structures predicted by Materials Studio Polymorph, and takes an important step towards in silico crystal engineering efforts.
“By providing a complete multiscale modeling environment, Materials Studio 4.3 extends our customers’ modeling 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,” says Accelrys’ president and chief executive officer Mark 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.”