Scigress
# Scigress

Scigress, stylized SCiGRESS, is a software suite for molecular modelling, computational chemistry, drug design, and materials science, a successor to Computer Aided Chemistry (CAChe) software.

## About

Scigress is a molecular modeling suite for both experimental and computational chemists and biochemists. It enables researchers to study and design wide range of molecular systems:

* 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 (QSAR)
* Automated model builders
* Polymers (homopolymers, block polymers, dendrimers), proteins, crystals
* Needleman–Wunsch alignment
