Materials Studio

Short description: Software for simulating and modeling materials

Materials StudioDeveloper(s)| Accelrys, now BIOVIA

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Initial release| 2000; 26 years ago (2000)[1]
Stable release|

5.5.2[2] / 2017; 9 years ago (2017)

Operating system| Windows 7, 8
Platform| IA-32, x86-64
Available in| English
Type| Materials science, chemistry
License| Proprietary commercial
Website| www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/
As of| 7 August 2016

Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.[3]

This software is used in advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics, and so on, by universities (e.g., North Dakota State University[4]), research centers, and high tech companies.

Materials Studio is a client–server model software package with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) and HP XC clusters.

## Contents

* 1 Software components
* 2 Basic workflow
* 3 See also
* 4 References

## Software components

* Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth.
* Morphology
* Polymorph Predictor
* Reflex, Reflex Plus, Reflex QPA: to assist the interpretation of diffraction data for determination of crystallic structure, to validate the results of experiment and computation.
* X-Cell: indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.
* Quantum and Catalysis
* Adsorption Locator: to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon
* CASTEP: to predict electronic, optical, and structural properties
* ONETEP: to perform linear-scaling density functional theory simulations
* DMol3: quantum mechanical methods to predict materials properties[5]
* Sorption: to predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants
* VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery
* QSAR, QSAR Plus: to identify compounds with optimal physicochemical properties.
* Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties
* Materials Component Collection
* Materials Visualizer

## Basic workflow

* Materials Visualizer is used to construct/import graphical models of materials
* Accurate structure is determined by quantum mechanical, semi-empirical, or classical simulation
* Various required properties may be predicted/analyzed

## See also

* Quantum chemistry computer programs
* Comparison of software for molecular mechanics modeling
* Molecular design software
* List of software for Monte Carlo molecular modeling
* List of software for nanostructures modeling

## References

1. ↑ "Materials Studio References". Dassault Systèmes BIOVIA. http://references.accelrys.com.
2. ↑ "Materials Studio - Updates". Dassault Systèmes BIOVIA. http://accelrys.com/resource-center/downloads/updates/materials-studio/.
3. ↑ BIOVIA Materials Studio overview, BIOVIA website
4. ↑ "NDSU CHPC/Software/MS Home Page". http://www.ndsu.edu/chpc/materials_studio.htm.
5. ↑ DMol3

* v
* t
* e

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Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
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Proprietary|

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* APBS
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Molecular modelling and visualization|

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* Ascalaph Designer
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* Gabedit
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* Jmol
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Proprietary|

* Abalone
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Molecular docking|

List of protein-ligand docking software

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* AutoDock
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* rDock

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Proprietary|

* Glide
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Molecular dynamics|

| Open-source|

* GROMACS
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* OpenMM
* PLUMED

|

Proprietary|

* Abalone
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Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
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* Quantum ESPRESSO (PWscf)
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Proprietary|

* ADF
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* GAMESS (US)
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* Jaguar
* MOLCAS
* MOLPRO
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Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
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Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

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