- 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:
- 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. 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 ArgusLab + + + + + + + + Planaria Software A molecular modeling, graphics, and drug design program Ascalaph Designer + + + + + + + + + + + + Agile Molecule common molecular modeling suite Avogadro (software) + + + + + + + + OpenMolecules.net Extensible, free, open source molecular editor BALLView + + + + + + + + + ball-project.org Open source, extensible molecular modelling editor with real time raytracing and integrated Python interface BOSS + + + + + Yale University OPLS inventor DOCK + + + + University of California DOCK algorithm eHiTS + + + + + + + SimBioSys, Inc. eHiTS docking and virtual screening suite 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 + + + + + + + + + + + + + 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 VLifeMDS + + + + + + + + + VLife Sciences Technologies Pvt. Ltd. VLife Molecular Design Suite NAB + + + Rutgers University molecular manipulation language for nucleic acids PCMODEL + + + + + + + + Serena Software common molecular modeling tool SPARTAN + + + + + + + + + Wavefunction molecular modeling tool with molecular mechanics and quantum chemical engines StruMM3D (STR3DI32) + + + + + + + + + + + Exorga Software molecular modeling tool TINKER + + + + Washington University freeware, tools for protein design See also
- Molecule editor
- 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 Monte Carlo molecular modeling
- List of software for nanostructures modeling
- List of web resources for visualizing molecular dynamics
- Quantum chemistry computer programs
- Quantitative structure-activity relationship
External links
- molecular design IUPAC term definition.
- Journal of Computer-Aided Molecular Design
- Molecular Modeling resources
- Materials modelling and computer simulation codes
- Click2Drug.org Directory of in silico (computer-aided) drug design tools.
Categories:- Computational chemistry software
- Molecular dynamics software
- Molecular modelling software
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