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 |