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.
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
External links
- Official website
