MOLECULAR MODELLING

Materials Studio 4.3

2 July 2008

Accelrys

Accelrys has released Materials Studio 4.3, the latest version of its materials modelling and simulation platform. Materials Studio 4.3 enables multiscale modelling by introducing new functionality in the areas of quantum mechanics and mesoscale modelling. 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 crystallisation.

Extended capabilities available with Materials Studio 4.3 include ONETEP, a module that 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.

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 categorise and rank crystal structures predicted by Materials Studio Polymorph, and takes an important step towards in silico crystal engineering efforts.

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