Scigress

Scigress, stylized SCiGRESS, is a software suite designed for molecular modeling, computational 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
Developer(s)Fujitsu Limited
Stable release
2.9(3.4.4) / February 2020 (2020-02)
Written inC++, C, Java, Fortran
Operating systemWindows XP+, Linux, Mac OS X
Available inEnglish
TypeComputational chemistry, simulation software
LicenseProprietary commercial software
Websitewww.fqs.pl/en/chemistry/products/scigress

About

Scigress is a molecular modeling suite for both experimental and computational chemists and biochemists. It enables researchers to study and design a wide range of molecular systems:

Functions
  • 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 thermodynamic properties.
  • Calculate and 3D-visualize electronic properties: partial charges, orbitals, electron densities, 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, and thermal conductivity.
  • Protein handling and protein-ligand docking on quantum level.
  • Multiple presentation-quality visualizing options and movie creation.

Ability summary

See also

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.
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