Software & Databases

Function and Purpose Brand
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
 

CONTACT
David Johnson
emaildkjohnson@ku.edu
Access to more than 40 computational chemistry software programs and databases
High-performance computational tools accelerate drug discovery and minimize costs
Analyze complex, multidimensional data sets to rapidly generate biological insights
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