Molecular design software

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Molecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.

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:

Comparative table of packages covering the major aspects of molecular design[edit]

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. QSAR - 2D, 3D and Group QSAR.

3D Mouse Poly DNA Pept Cryst Solv Q Dock Min MM QM FF QSAR Homepage Comments
AMBER + + + + + + ambermd.org Classical molecular modeling program
Ascalaph Designer + + + + + + + + + + + + Agile Molecule common molecular modeling suite
BOSS + + + + + Yale University OPLS inventor
DENEB + + + + + + + + + Atelgraphics A atomic scale modeling software for full cycle design, calculation and analysis. Interfaces with DFT engines.
Discovery Studio + + + + + + + + + + + + + + Accelrys A molecular modeling environment for both small and macromolecular systems
DOCK + + + + University of California DOCK algorithm
Firefly (PC GAMESS) + + + + Moscow State University ab initio and DFT computational chemistry program
FoldX + + + + CRG A force field for energy calculations and protein design
Lead Finder + + + MolTech Lead Finder molecular docking package
Maestro (Schrödinger) + + + + + + + + + + + + + + Schrodinger Molecular modeling and visualization program for drug design and materials science
Materials Studio + + + + + + + + + + + Accelrys software environment
SCIGRESS + + + + + + + + + + + + + Fujitsu General purpose molecular modeling suite
SPARTAN + + + + + + + + + Wavefunction molecular modeling tool with molecular mechanics and quantum chemical engines
TINKER + + + + Washington University freeware, tools for protein design

Notes and references[edit]

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