Scigress
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|
 Scigress | |
| Developer(s) | Fujitsu Limited |
|---|---|
| Stable release | 2.9(3.4.4)
/ February 2020 |
| Written in | OS X |
| Available in | English |
| Type | Computational chemistry, simulation software |
| License | Proprietary commercial software |
| Website | www |
Scigress, stylized SCiGRESS, is a software suite for molecular modelling, computational chemistry, drug design, and materials science, a successor to Computer Aided Chemistry (CAChe) software.
About
Scigress is a
molecular modeling suite for both experimental and computational chemists and biochemists
. It enables researchers to study and design wide range of molecular systems:
Functions
- 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 thermodynamicproperties.
- Calculare and 3D-visualize electronic properties: partial charges, orbitals, electron densities, and electrostatic surfaces and more.
- Analysis of chemical 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 visualizing options and movie creation.
Ability summary
- Molecular mechanics
- MM2, MM3
- Semi-empirical methods
- DFT
- Study of reactivity
- Protein-ligand docking, molecular dynamics
- User-friendly interface
- Presentation quality graphics
- Quantitative structure–activity relationship (QSAR)
- Automated model builders
- homopolymers, block polymers, dendrimers), proteins, crystals
- Needleman–Wunsch alignment