Scigress
 SCIGRESS | |
| File:Scigress.png SCIGRESS running on Windows | |
| Developer(s) | Fujitsu Limited |
|---|---|
| Stable release | 2.4(3.1)
/ July 2013 |
| Written in | C++, C, Java, Fortran |
| Operating system | Windows XP and later, Linux |
| Available in | English |
| Type | Computational Chemistry, Simulation software |
| License | Proprietary commercial software |
| Website | www |
SCIGRESS is molecular modelling, computational chemistry, drug design and materials science software suite .
About SCIGRESS
SCIGRESS is a molecular modeling suite dedicated for both experimental and computational chemists and biochemists. SCIGRESS enables the researchers to study and design wide range of molecular systems:
Functionality
- See SCIGRESS website for a comprehensive information.[1]
- Intuitive, easy to learn, 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.
- Calculation and 3D-visualization of electronic properties: partial charges, orbitals, electron densities, and electrostatic surfaces and more.
- Analysis of 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, thermal conductivity.
- Protein handling and protein-ligand docking on quantum level.
- Multiple presentation-quality visualization options and movie creation.
Capabilities Summary
- Presentation quality graphics
- Automated model builders
- Polymers (Homopolymers, block polymers, dendrimers), molecular dynamics, proteins, crystals
File types
Native file formats are
- ChemicalSample files (.csf),
- ChemicalSample map files (.map),
- ChemicalSpreadsheet files (.plf),
- trajectory files (.trj),
- crystal files (.xsf), .irc, .drc.
Files can be imported from the following formats.
- MatExp simulation files (.sim), Tripos files (.mol2), MDL files (.mdl, .mol, .sdf, .sd),
- SDF files (.sdf, .sd),
- CambridgeSoft files (.cdx, .cdxml, .c3xml),
- XMol XYZ files (.xyz),
- ShelX files (.ins),
- Crystalographic Information files (.cif),
- MatExp unit cell files (.bdl),
- MatExp input files (.inp),
- MOPAC Cartesian files (.mop),
- MatExp Mol files (.mol),
- MOPAC Input files (.mop, .dat),
- MOPAC output files (.out),
- Gaussian Checkpoint files (.fch, .fchk)
Files can be saved as:
- Protein Databank files (.pdb, .ent),
- Tripos files (.mol2),
- MDL files (.mdl, .mol, .sdf, .sd),
- GAMESS input files (.inp),
- MOPAC Input files (.mop, .dat),
- XMol XYZ files (.xyz),
- MatExp input files (.inp),
- MatExp unit cell files (.bdl)
See also
2
References
- ^ Feature list of the SCIGRESS suite
- ^ Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy, James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions". Journal of the American Chemical Society. 107 (19): 3902–3909. doi:10.1021/ja00299a024.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ^ James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". Journal of Computational Chemistry. 10 (2): 209–220. doi:10.1002/jcc.540100208.
- ^ Muegge I, Martin YC (1999). "A general and fast scoring function for protein-ligand interactions: a simplified potential approach". J Med Chem. 42 (5): 791–804. doi:10.1021/jm980536j. PMID 10072678.
- ^ Ali HI, Fujita T, Akaho E, Nagamatsu T (2010). "A comparative study of AutoDock and PMF scoring performances, and SAR of 2-substituted pyrazolotriazolopyrimidines and 4-substituted pyrazolopyrimidines as potent xanthine oxidase inhibitors". J Comput Aided Mol Des. 24 (1): 57–75. doi:10.1007/s10822-009-9314-z. PMID 20039101.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ^ http://dx.doi.org/10.1007/978-90-481-2853-2_15
- ^ http://localscf.com/localscf.com/default.aspx.html
- ^ Ishihara, M.; Wakabayashi, H.; Motohashi, N.; Sakagami, H. (2011). "Quantitative structure-cytotoxicity relationship of newly synthesised trihaloacetylazulenes determined by a semi-empirical molecular-orbital method (PM5)". Anticancer Res. 31 (2): 515–20. PMID 21378332.
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