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 |
|
|
Ovito |
MM XRD EM MD |
Free open-source |
Python |
[13][14] |
|
PyMOL |
MM XRD SMI EM |
Open-source[15] |
Python |
[16][self-published source?] |
According to the author, almost 1/4 of all published images of 3D protein structures in the scientific literature were made via PyMOL.[citation needed] |
RasMol |
|
Free open-source |
C standalone program |
[17][18][19][self-published source?] |
|
SAMSON |
MM MD SMI MRI |
Proprietary, limited free version |
Windows, Linux, Mac. C++ (Qt) |
[20] |
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[21] |
Standalone program |
[22] |
Edit, visualize and run simulations on various molecular systems. |
Spartan |
MM QM |
Proprietary[23] |
Standalone program |
[24] |
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[25] for noncommercial use[26] |
Python |
[27][28][self-published source?] |
Includes single/multiple sequence viewer, structure-based sequence alignment, automatic sequence-structure crosstalk for integrated analyses.[29] |
VMD |
EM MD MM |
Free open-source for noncommercial use[30] |
C++ |
[31][32][self-published source?] |
|
WHAT IF |
HM XRD |
Proprietary, shareware for academics |
Fortran, C, OpenGL, standalone |
[33][self-published source?] |
Old-fashioned interface; very good software for the experienced bioinformatician; nearly 2000 protein-structure related options; comes with 500 page writeup. |
YASARA |
HM NMR XRC |
Proprietary, limited free version |
C-assembly, Windows, Linux, Mac |
[34][self-published source?] |
Fully featured molecular modeling and simulation program, incl., structure prediction and docking. Graphical or text mode (clusters), Python interface. |