Accelrys Releases New Tools in Materials Studio 4.3

By DE Editors

Accelrys, Inc. (San Diego, Ca) released Materials Studio 4.3, the latest version of its materials modeling and simulation platform that offers new capabilities in the areas of quantum and molecular mechanics, mesoscale modeling, and polymorph prediction.

Accelrys continues its partnership with Cambridge Crystallographic Data Centre (CCDC) 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, 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 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.

For more information about Materials Studio 4.3 or to download a free trial of the visualization component, Materials Visualizer, please visit Accelrys, Inc.

Sources: Press materials received from the company and additional information gleaned from the company’s website.