Scigress
Software for molecular modelling
From Wikipedia, the free encyclopedia
Scigress, stylised SCiGRESS, is a software suite designed for molecular modeling, computational and experimental chemistry, drug design, and materials science. It is a successor to the Computer Aided Chemistry (CAChe) software and has been used to perform experiments on hazardous or novel biomolecules and proteins in silico.[1][2][3]
Stable release
2.9(3.4.4)
/ February 2020
Operating systemWindows XP+, Linux, Mac OS X
| Scigress | |
|---|---|
 Scigress | |
| Developer | Fujitsu Limited |
| Stable release | 2.9(3.4.4)
/ February 2020 |
| Written in | C++, C, Java, Fortran |
| Operating system | Windows XP+, Linux, Mac OS X |
| Available in | English |
| Type | Computational chemistry, simulation software |
| License | Proprietary commercial software |
| Website | www |
Functions and use cases
- Molecule editing.
- Theory levels: DFT, semi-empirical, molecular mechanics and dynamics.
- Determination of low energy conformations and thermodynamic properties.
- Calculation and 3D visualization of electronic properties, such as partial charges, orbitals, electron densities, and electrostatic surfaces.
- Analysis of transition states and intrinsic reaction coordinates.
- Infrared, UV, and NMR spectroscopy.
- Study of phase transitions, expansion, crystal defects, compressibility, tensile strength, adsorption, absorption, and thermal conductivity.
- Protein handling and protein-ligand docking.