Scigress

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

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]}

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

References

1. Marchand, Nicolas; Lienard, Philippe; Siehl, Hans-Ullrich; Izato, Harunobu (2014). "Applications of Molecular Simulation Software SCIGRESS in Industry and University" (PDF). Fujitsu Scientific and Technical Journal. 50 (3): 46–51.
2. Yadav, Dharmendra Kumar; Khan, Feroz; Negi, Arvind Singh (June 2012). "Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity" . Journal of Molecular Modeling. 18 (6): 2513–2525. doi:10.1007/s00894-011-1265-3. ISSN   1610-2940.
3. Elfiky, Abdo A. (January 2020). "Novel guanosine derivatives against Zika virus polymerase in silico". Journal of Medical Virology. 92 (1): 11–16. doi:10.1002/jmv.25573. ISSN   0146-6615. PMC   7166851 . PMID   31436327.

External links

• Official website