Molecular design software is a software for molecular modeling, distinctive property of which is the presence of the special support for developing the molecular models.
In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related to the construction of molecular models:
- Molecular graphics
- interactive molecular drawing and conformational editing
- building of polymeric molecules, crystals and solvated systems
- partial charges development
- geometry optimization
- support for the different aspects of Force Field development
- etc.
Comparative table of packages covering the major aspects of molecular design
3D - Molecular Graphics, Mouse - drawing molecule by mouse, Poly - polymer building, DNA - Nucleic acid building, Pept - Peptide building, Cryst - crystal building, Solv - solvent addition, Q - partial charges, Dock - docking, Min - optimization, MM - Molecular mechanics, QM - Quantum mechanics. FF - Support for Force Field development.
| 3D | Mouse | Poly | DNA | Pept | Cryst | Solv | Q | Dock | Min | MM | QM | FF | Homepage | Comments | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| AMBER | + | + | + | + | + | + | ambermd.org | Classical molecular modeling program | |||||||
| ArgusLab | + | + | + | + | + | + | + | + | Planaria Software | A molecular modeling, graphics, and drug design program | |||||
| Ascalaph Designer | + | + | + | + | + | + | + | + | + | + | + | + | Agile Molecule | common molecular modeling suite | |
| BOSS | + | + | + | + | + | Yale University | OPLS inventor | ||||||||
| DOCK | + | + | + | + | University of California | DOCK algorithm | |||||||||
| Firefly (PC GAMESS) | + | + | + | + | Moscow State University | ab initio and DFT computational chemistry program | |||||||||
| Maestro | + | + | + | + | + | + | + | + | + | + | + | + | + | Schrodinger | A molecular modeling, visualization, and drug design program |
| Materials Studio | + | + | + | + | + | + | + | + | + | + | + | Accelrys | software environment | ||
| MedeA | + | + | + | + | + | + | Materials Design | software environment for inorganic materials science | |||||||
| MOE | + | + | + | + | + | + | + | + | + | + | + | + | + | Chemical Computing Group | Molecular Operating Environment |
| NAB | + | + | + | Rutgers University | molecular manipulation language for nucleic acids | ||||||||||
| PCMODEL | + | + | + | + | + | + | + | + | Serena Software | common molecular modeling tool | |||||
| STR3DI32 | + | + | + | + | + | + | + | + | + | + | + | Exorga Software | molecular modeling tool | ||
| TINKER | + | + | + | + | Washington University | tools for protein design | |||||||||
| VEGA | + | + | + | + | + | + | Università degli Studi di Milano | a bridge between most of the molecular software packages |
See also
- Molecular modelling
- Molecular modelling on GPU
- Protein design
- Drug design
- Force field
- Force field implementation
- Nucleic acid simulation software
- List of molecular graphics systems
- Software for molecular mechanics modeling
- List of software for nanostructures modeling
- Quantum chemistry computer programs
External links
This entry is from Wikipedia, the leading user-contributed encyclopedia. It may not have been reviewed by professional editors (see full disclaimer)
