| Molecular dynamics force field simulator |
AMBER |
| MacroModel |
Schrodinger 5 |
| Macromolecular simulations |
CHARMM |
| Molecular surface calculator |
DMS |
| Binding-modes of small molecules |
DOCK |
| Molecular electronic structures calculator |
GAMESS |
| Electronic structure modeling |
Gaussian |
| Protein docking |
GRAMM |
| Molecular dynamics |
LAMMPS |
| Comprehensive platform for drug discovery and protein/molecular modeling and simulation |
MOE by Chemical Computing Group |
| Computational chemistry tools |
NWChem |
| Protein binding site prediction |
PASS by Computational Chemistry List |
| Molecular structure cavity detection |
VOIDOO by Uppsala Software Factory |
| Graphical molecular modeling |
Cerius 2 by Accelrys |
| Repository of experimentally determined organic and metal-organic crystal structures |
Cambridge Crystallographic Database by CCDC |
| Chemistry computation, management, analysis and visualization system |
CACTVS |
| Molecular structure information interchange hub |
Babel |
| Small molecule binding prediction tool |
AutoDock |
| Graphing tool |
Gnuplot |
| Molecular biology and bioinformatics analysis |
EMBOSS |
| Offline processing and analysis of NMR spectra |
Felix by Accelrys |
| Molecular visualization |
gOpenMol |
| 2D plotting tool |
Grace |
| Biological molecule visualization |
Insight II by Accelrys |
| Intermolecular interactions library |
IsoStar by CCDC |
| Comparative protein structure modelling |
MODELLER |
| Molecular and electronic structure visualization |
MOLDEN |
| Molecular visualization |
Molekel |
| Molecular visualization- large biomolecular systems using 3-D graphics and built-in scripting |
VMD |
| Molecular graphics- 3-D structures of biological macromolecules |
MolMol |
| Molecular graphics- 3-D structures |
MolScript |
| Multiple protein sequence analysis |
MPSA |
| Molecular visualization |
PyMOL |
| Molecular visualization |
RasMol |
| Comparative protein modeling |
Swiss-PdbViewer |
| Molecular modeling from sequence through lead optimization |
SYBYL by Tripos |
| Protein fold recognition |
Threader |
| Computational structural biology |
X-PLOR |
| Chemical drawing package |
ChemSketch by ACD |
| Protein molecule modeling and graphics |
MOLDA |
| Chemical database |
JChem by ChemAxon |
| Chemical structures drawing tools |
Marvin by ChemAxon |
| Grid computing database |
Oracle 10g |
