Scigress

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.