Scigress
Software for molecular modelling
 Scigress | |
| Developer(s) | Fujitsu Limited |
|---|---|
| Stable release | 2.9(3.4.4) / February 2020; 4 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 |
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]
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
- Molecular mechanics
- MM2, MM3
- Semi-empirical methods
- DFT
- Study of reactivity
- Protein-ligand docking, molecular dynamics
- User-friendly interface
- Presentation quality graphics
- Quantitative structure–activity relationship (QSAR)
- Automated model builders
- Polymers (homopolymers, block polymers, dendrimers), proteins, crystals
- Needleman–Wunsch alignment
See also
References
- ^ 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.
- ^ 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.
- ^ 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
- v
- t
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