| SOFTWARE | |
| CRYSTALLOGRAPHY CCP4 CCP14 O WWW |
. The Daresbury chronicles for protein folks The Daresbury chronicles for allround folks Alwyn and friends Info center of IUCr |
| DOCKING AUTODOCK & Notes DOCK DOCKVISION FLEXX FLO FTDOCK ZDOCK | . Art Olson, Garrett Morris and friends Tack Kuntz and friends Ness, Hart and Read Flexible docking at GMD SCAI Colin McMartin's program, in my opinion the best! Fourier Transform docking Protein-protein docking |
| FORCE-FIELDS AMBER |
. Peter Kollman's legacy |
| GRAPHICS GRASP MOLSCRIPT RASMOL Raster3D | . Anthony Nicholls' creation at Columbia Per Kraulis' brain child Graphics for the poor ... Graphics by the local heroes |
| LIGAND DESIGN LIGBUILDER |
. Lai Luhua in Bejing |
| METABOLISM METEOR |
. Prediction of metabolism |
| MODELING HINT ICM MACROMODEL MMTK MOE SPARTAN SWEET WHATIF |
. Hydropathic INTeractions Molsoft's package Clark Still at Columbia Molecular Modelling Toolkit Molecular Environment from Montreal Warren Hehre's brain child Construct sugars without pain Gert Vriend and friends |
| OTHER INDICES NIH |
. Universal molecular modeling list |
| PROTEIN FOLDING SCWRL |
. Sidechain placement With a Rotamer Library |
| SOLVATION AMSOL |
. Solvation energies by semiempirical quantum chemistry |
| SURFACE CALCULATIONS ASC GETAREA MSMS MSP NACCESS QUILT SURFNET |
. Analytic Surface Calculation Server at U.Texas Program from Scripps Molecular Surface Package by Mike Connolly Simon Hubbard's program Pat Argos and friends Roman Laskowski's brain child |
| TOXICOLOGY DEREK |
. Prediction of toxicological hazard |
| UTILITIES BABEL server CACTVS CE CONSURF CORINA DYNDOM (see also CCP4) HBEXPLORE LIGPLOT PASS PRODRG Protein-DNA Interact server Protein-Protein Interact server WHATIF server XLOGP |
. Atomic coordinate file conversion Molecular properties Searches for 3-D Similarities in Protein Structures Visualize sequence conservation in 3D structures 2D-connectivity to 3D-structure converter Determine Domains and Hinges from a pair of structures Geometrical analysis of hydrogen bonds Ligand interaction plotting Putative Active Sites with Spheres Small molecules, sqeaky clean from Dundee Janet Thornton in action Janet again WHATIF without sweat logP prediction |