Scigress Explained

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.

Notes and References

1. 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.
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 . en . 18 . 6 . 2513–2525 . 10.1007/s00894-011-1265-3 . 1610-2940.
3. Elfiky . Abdo A. . January 2020 . Novel guanosine derivatives against Zika virus polymerase in silico . Journal of Medical Virology . en . 92 . 1 . 11–16 . 10.1002/jmv.25573 . 0146-6615 . 7166851 . 31436327.