Puneet Varma (Editor)

Scigress

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Developer(s)
  
Fujitsu Limited

Written in
  
C++, C, Java, Fortran

Development status
  
Active

Available in
  
English

Stable release
  
2.7(3.2) / May 2016; 10 months ago (2016-05)

Operating system
  
Windows XP+, Linux, Mac OS X

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.

Contents

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

    • References

    Scigress Wikipedia
    (Text) CC BY-SA