Scigress

SCIGRESS is molecular modelling, computational chemistry, drug design and materials science software suite, a successor to CAChe (Computer Aided Chemistry) software.

About SCIGRESS

SCIGRESS is a molecular modeling suite dedicated for both experimental and computational chemists and biochemists. SCIGRESS enables the researchers to study and design wide range of molecular systems:

• organic,
• inorganic,
• polymers,
• proteins
• metals, oxides and ceramics.

Functionality

• Intuitive, easy to learn, property driven user interface including molecule editor and batch processing.
• Theory levels: DFT, semi-empirical, molecular mechanics and dynamics.
• Determination of low energy conformations and thermodynamic properties.
• Calculation and 3D-visualization of electronic properties: partial charges, orbitals, electron densities, and electrostatic surfaces and more.
• Analysis of reactions: transition states and intrinsic reaction coordinates.
• Spectroscopic properties analysis: IR, UV-VIS, NMR.
• Study of phase transitions, expansion, crystal defects, compressibility, tensile strength, adsorption, absorption, thermal conductivity.
• Protein handling and protein-ligand docking on quantum level.
• Multiple presentation-quality visualization options and movie creation.

Capabilities summary

• Molecular mechanics
  • MM2, MM3
• Semi-empirical methods
• DFT
• Study of reactivity
  • Fukui function, Partial charge
• Protein-ligand docking, Molecular Dynamics
• User-friendly interface
• Presentation quality graphics
• QSAR
• Automated model builders
• Polymers (Homopolymers, block polymers, dendrimers), proteins, crystals
• Needleman–Wunsch alignment

See also

References

External links

• SCIGRESS Homepage