Scigress

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]

Scigress
Scigress
Developer(s)	Fujitsu Limited
Stable release	2.9(3.4.4) / February 2020; 5 years ago (2020-02)
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.fqs.pl/en/chemistry/products/scigress

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.

See also

• Molecular design software
• Comparison of software for molecular mechanics modeling