Scigress

About

• organic
• inorganic
• polymers
• proteins
• metals, oxides, and ceramics

  Functions

• 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.
• Calculare and 3D-visualize electronic properties: partial charges, orbitals, electron densities, and 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, 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
• *Fukui function, partial charge
• Protein-ligand docking, molecular dynamics
• User-friendly interface
• Presentation quality graphics
• Quantitative structure–activity relationship
• Automated model builders
• Polymers, proteins, crystals
• Needleman–Wunsch alignment