Scigress, stylized SCiGRESS, is a
software suite for
molecular modelling,
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
,
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
biochemist
Biochemists are scientists who are trained in biochemistry. They study chemical processes and chemical transformations in living organisms. Biochemists study DNA, proteins and Cell (biology), cell parts. The word "biochemist" is a portmanteau of ...
s. It enables researchers to study and design wide range of molecular systems:
*
organic
Organic may refer to:
* Organic, of or relating to an organism, a living entity
* Organic, of or relating to an anatomical organ
Chemistry
* Organic matter, matter that has come from a once-living organism, is capable of decay or is the product ...
*
inorganic
*
polymers
*
proteins
*
metals,
oxide
An oxide () is a chemical compound that contains at least one oxygen atom and one other element in its chemical formula. "Oxide" itself is the dianion of oxygen, an O2– (molecular) ion. with oxygen in the oxidation state of −2. Most of the E ...
s, 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 In computational chemistry, the Fukui function or frontier function is a function that describes the electron density in a frontier orbital, as a result of a small change in the total number of electrons. The condensed Fukui function or condensed re ...
,
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
See also
References
External links
*
{{Chemistry software
Computational chemistry
Computational chemistry software
Molecular modelling software
Physics software