| Name |
Data |
License |
Technology |
Citations |
Comments |
|---|
| Amira |
EM MM MRI Optical SMI XRD |
Proprietary[2] |
Windows, Linux, Mac |
[3][self-published source?] |
Based on OpenInventor/OpenGL; focusing on life and biomedical sciences. |
| Ascalaph Designer |
MM MD QM |
Proprietary |
C++ |
[4][self-published source?] |
Graphics, model building, molecular mechanics, quantum chemistry. |
| Avizo |
EM MM MRI Optical SMI XRD |
Proprietary[5] |
Windows, Linux, Mac |
[6][self-published source?] |
Avizo is derived from Amira and focusing on materials science. |
| Avogadro |
MM XRD MD |
Free open-source, GPL |
C++, Qt, extensible via Python modules |
|
|
| BALL |
Molecular dynamics MM NMR |
LGPL open-source |
Standalone program |
[7] |
|
| Cn3D |
|
Free open-source |
Standalone program |
[8] |
In the NCBI C++ toolkit |
| Coot |
XRD |
Free open-source |
|
|
|
| Gabedit |
XRD MM |
Free open-source |
C |
[9] |
|
| Jmol |
|
Free open-source |
Java (applet or standalone program)
Transpiled HTML5/JavaScript for browser |
[10][self-published source?] |
Supports advanced capabilities such as loading multiple molecules with independent movement, surfaces and molecular orbitals, cavity visualization, crystal symmetry |
| MDL Chime |
|
Proprietary, free use noncommercial |
C++ browser plugin for Windows only |
[11][self-published source?] |
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. |
| Molden |
MM XRD |
Proprietary, free use academic |
|
[12] |
|
| Molecular Operating Environment (MOE) |
HM MD MM NA QM SMI XRD |
Proprietary |
Windows, Linux, OS X; SVL programming language |
|
Build, edit and visualise small molecules, macromolecules, protein-ligand complexes, crystal lattices, molecular and property surfaces. Platform for extensive collection of molecular modelling / drug discovery applications. |
| Molekel |
MM XRD |
Free open-source |
Java 3D applet or standalone program |
|
|
| Mol* (Molstar) |
|
Free open-source |
Web-based; uses WebGL and TypeScript |
[13] |
Integrated into RCSB and PDBe websites |
| PyMOL |
MM XRD SMI EM |
Open-source[14] |
Python |
[15][self-published source?] |
|
| RasMol |
|
Free open-source |
C standalone program |
[16][17][18][self-published source?] |
|
| SAMSON |
MM MD SMI MRI |
Proprietary, limited free version |
Windows, Linux, Mac. C++ (Qt) |
[19] |
Computational nanoscience: life sciences, materials, etc. Modular architecture, modules termed SAMSON Elements. |
| Sirius |
|
Free open-source |
Java 3D applet or standalone program |
|
No longer supported as of 2011. |
| Scigress |
MM QM |
Proprietary[20] |
Standalone program |
[21] |
Edit, visualize and run simulations on various molecular systems. |
| Spartan |
MM QM |
Proprietary[22] |
Standalone program |
[23] |
Visualize and edit biomolecules, extract bound ligands from PDB files for further computational analysis, full molecular mechanics and quantum chemical calculations package with streamlined graphical user interface. |
| UCSF Chimera |
XRD SMI EM MD |
Free open-source[24] for noncommercial use[25] |
Python |
[26][27][self-published source?] |
Includes single/multiple sequence viewer, structure-based sequence alignment, automatic sequence-structure crosstalk for integrated analyses.[28] |
| VMD |
EM MD MM |
Free open-source for noncommercial use[29] |
C++ |
[30][31][self-published source?] |
|
| WHAT IF |
HM XRD |
Proprietary, shareware for academics |
Fortran, C, OpenGL, standalone |
[32][self-published source?] |
|
| YASARA |
HM NMR XRC |
Proprietary, limited free version |
C-assembly, Windows, Linux, Mac |
[33][self-published source?] |
Fully featured molecular modeling and simulation program, incl., structure prediction and docking. Graphical or text mode (clusters), Python interface. |
|