Anwendungsbereiche

Drug Design & Pharmacy

Simulations save money and time at all stages of drug development. Drug candidates can simultaneously be optimized for activity while being screened for desirable ADME properties.

• Drug design
  • Create better drug candidates with quantum docking in SCIGRESS
  • Optimize leads with QSAR models in ADMEWORKS ModelBuilder.
  • Screen databases of compounds for desired ADME properties with ADMEWORKS Predictor.
• Drug Safety evaluation
  • Research drug metabolism by ADME Database.
  • Study ADMET properties with ADMEWORKS ModelBuilder and Predictor.
• Drug manufacturing
  • Maximize yields and reduce costs of synthesis by reacion modeling in SCIGRESS

Education

Computer simulations allow easy to understand visualizations of chemistry at the atom/molecule level, where direct observation is available by few exotic experimental techniques, while being crucial for understanding. Properties and reactions of compounds too dangerous or expensive for students to handle can be explored at a convenience of one's own desk.

• Organic Chemistry
  • Do conformational analyses and visualize structures also in 3D stereo on compatible hardware in SCIGRESS.
  • Visualize orbitals and electron densities in SCIGRESS
  • Explore reactions, including transition state behavior, visualize bond breaking and forming in SCIGRESS.
  • Explore the basics of IR, NMR and UV spectroscopies in SCIGRESS.
• Computational Chemistry
  • Learn the basic application of classical mechanics and quantum modeling in SCIGRESS
• Cheminformatics
  • Perform Quantitative Structure Activity Relationship analyses at a touch of a button in SCIGRESS or at advanced level in ADMEWORKS ModelBuilder.

General Chemistry & Engineering

The theoretical bases for computational chemistry were formulated in early 20th century. Only the advent of personal computing with computational power previously available on supercomputers made computational chemistry available for everyone. Take the advantage and get ahead of competition.

• Organic Chemistry
  • Find the true shape of a molecule by conformational search in SCIGRESS.
  • Identify possible sites of electrophile, nucleophile or radical attack in SCIGRESS.
  • Plan efficient synthesis by studying reactions, influence of solvents and catalysts in SCIGRESS.
  • Quickly verify research hypotheses with fast semiempirical simulations in SCIGRESS.
• Spectroscopy
  • Perform fast simulations of UV, IR and NMR spectra within minutes in SCIGRESS.
  • Resolve those hard to find in databases spectra.
• Reactive Compounds
  • Identify transition states given only substrates and products in SCIGRESS.
  • Follow reaction paths in SCIGRESS.
  • Identify potential reaction sites in SCIGRESS.
  • Study properties of species too reactive to isolate experimentally (SCIGRESS).
  • Assess properties of those hard to synthesize compounds (SCIGRESS).
• Process optimization
  • Find a better catalyst by studying reaction's energetic profile in SCIGRESS.
  • Optimize yield by understanding properties of transition state with SCIGRESS.
• Biochemistry
  • "Everything that living things do can be understood in terms of the jiggling and wiggling of atoms." - Richard Feynman, 1963.
  • Research protein structure by doing sequence editing and geometry optimizations in SCIGRESS.
  • Create mathematical models for biological activities and fate of compounds by QSAR in SCIGRESS and ADMEWORKS ModelBuilder.

Materials Science

In chemistry it is often enough to research a single molecule computationally to learn its' properties. This is usually not the case with materials related research, where continuous systems have to be considered. Molecular Dynamics methods basing on classical physics are able to handle systems of millions of atoms and predict macroscopic mechanical properties, while periodic quantum methods are able to compute electronic and optical properties.

• Solid State/Metals
  • Simulate mechanical properties and phase transitions of metals, alloys and ceramics with SCIGRESS.
  • Create novell semiconductors with SCIGRESS.
• Liquid Crystals
  • Use molecular dynamics in SCIGRESS to research structure and phase transitions.
• Materials of the future
  • Can't afford graphene? No problem, simulate it on larger scale with Molecular Dynamics or at quantum level in SCIGRESS.
  • Want to study those newly discovered nanoparticles as a catalyst in your reaction? Simulate quickly in SCIGRESS.

Biology

• Systems Biology
  • Draw cellular structures and run simulations of cell signaling, metabolic pathways and more with Cell Illustrator.
• Toxicology
  • Build computer models of toxicity and other phenomena with SCIGRESS and ADMEWORKS ModelBuilder.

Environmental Protection

The Commission, Member States, industry and other stakeholders should continue to contribute to the promotion of alternative test methods on an international and national level including computer supported methodologies, in vitro methodologies, as appropriate, those based on toxicogenomics, and other relevant methodologies. The Community's strategy to promote alternative test methods is a priority and the Commission should ensure that within its future Research Framework Programmes and initiatives such as the Community Action Plan on the Protection and Welfare of Animals 2006 to 2010 this remains a priority topic. Participation of stakeholders and initiatives involving all interested parties should be sought.

REGULATION (EC) No 1907/2006 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH).

• Industrial process optimization
  • Use reaction modeling in SCIGRESS to get better yields and minimize energy use.
  • Use AMS's ReaxFF to model complicated reaction systems, like coal combustion.
• Environmental fate prediction
  • Model and study bioaccumulation, biodegradation of chemicals in ADMEWORKS Predictor and ModelBuilder.
  • Study reactivity and biological affinity in SCIGRESS.
• Limitin animal testing
  • Use REACH endorsed computational toxicology approach in SCIGRESS and ADMEWORKS ModelBuilder.