New simulation tools, pipeline pilot components and scripting functionality will enable customers to enrich and improve their scientific workflow practices
Accelrys has announced the release of Materials Studio 4.1, the newest version of its chemicals, materials and pharmaceutical development modeling and simulation tools.
Materials Studio 4.1 will provide a new level of flexibility for deploying key modeling functionality.
Powerful new scripting capabilities will allow for automation and extensibility.
Materials Studio quantum mechanical and force-field capabilities, along with advanced statistical correlation methods will be available as SciTegic Pipeline Pilot components.
This release will add the capability to access third party crystallographic databases through the Cambridge Structural Database (CSD).
Expanded simulation capabilities resulting from the first major commercial release of deliverables from the Accelrys Nanotechnology Consortium will also be included in Materials Studio 4.1.
The new scripting functionality will allow scientists to automate tasks and develop their own algorithms and workflows, extending the functionality of Materials Studio and improving usability.
Through scripting, scientists and engineers can create complex workflows that access and manipulate multiple aspects of the Materials Visualizer, the key Materials Studio product, and Forcite Plus, an energy calculation tool.
A new scripting document has been added together with syntax checking and debugging tools to simplify the production of Materials scripts.
Forcite Plus users will also benefit from a significant expansion of the analysis tools in addition to performance improvements.
This release extends the QSAR descriptor and model capabilities within Pipeline Pilot.
These enhancements allow Pipeline Pilot users to leverage Materials Studio's advanced statistical tools such as genetic function algorithm (GFA) together with quantum mechanical (VAMP, DMol3) and classical (Forcite) descriptors to enhance the information content of their molecular databases.
Both Pipeline Pilot and Materials Studio users will be able to capture and rationalise their workflows.
In addition, the integration with the CSD, via ConQuest (search and information retrieval), gives users the ability to access information on over 40,000 known crystal structures, complementing the predictive analytical and crystallisation capabilities within Materials Studio and extending the breadth and flexibility of use with other third party tools.
Also new with version 4.1 is Conformers, a module that allows scientists to probe geometry-property relationships for molecules.
This module will have application in many fields including crystallisation, catalysis, and polymer studies.
The inclusion of general utility lattice program (Gulp) in Materials Studio 4.1 significantly extends the range of materials and properties that can be studied with this software.
With Gulp, users can perform a variety of simulations on 3D periodic solids, gas phase clusters and isolated defects in a bulk material.
In particular Gulp is designed to handle both molecular solids and ionic materials.
In addition, Gulp expands Accelrys's force field capabilities with the addition of embedded atom method, Brenner, and Tersoff potentials.
"The inclusion of scripting capabilities, Pipeline Pilot components and new simulation tools in Materials Studio 4.1 will allow our customers to enrich and improve their computational research workflows", said Accelrys's president and chief executive officer Mark Emkjer.
"I am also delighted that Materials Studio 4.1 delivers new capabilities developed by the Nanotechnology Consortium, further underlining our commitment to developing tools in line with scientific demand".
Materials Studio 4.1 will be commercially available in December 2006.
