Software:Scigress
From HandWiki
 Scigress | |
| Developer(s) | 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 |
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
References
- ↑ Marchand, Nicolas; Lienard, Philippe; Siehl, Hans-Ullrich; Izato, Harunobu (2014). "Applications of Molecular Simulation Software SCIGRESS in Industry and University". Fujitsu Scientific and Technical Journal 50 (3): 46–51. https://www.fujitsu.com/global/documents/about/resources/publications/fstj/archives/vol50-3/paper08.pdf.
- ↑ 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" (in en). Journal of Molecular Modeling 18 (6): 2513–2525. doi:10.1007/s00894-011-1265-3. ISSN 1610-2940. http://link.springer.com/10.1007/s00894-011-1265-3.
- ↑ Elfiky, Abdo A. (January 2020). "Novel guanosine derivatives against Zika virus polymerase in silico" (in en). Journal of Medical Virology 92 (1): 11–16. doi:10.1002/jmv.25573. ISSN 0146-6615. PMID 31436327.
External links
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