ArgusLab

What`s New in 4.0.1 ArgusDock : the new drug docking code. Contains both the GADock and ArgusDock docking engines and the AScore scoring function with a preliminary set of parameters. Make sure you read the docking tutorials in the Help/Tutorials menu option. Ribbon rendering for proteins : with several coloring options. Solvent accessible surfaces Display Bumps and hydrogen Bond monitors Between ligands and protein targets Gaussian 98 & Gaussian 03 interfaces: easily set up and run Gaussian calculations on your local Windows PC. Outputs, surfaces plots, etc. are automatically added to the Calculation results in the Molecule Treeview. ArgusLab wraps the Gaussian calculation so effectively, you`ll think it`s a part of ArgusLab itself. You can also save ArgusLab-generated input files to run Gaussian offline or on another machine. Molecule Treeview window: Molecule Treeview shows a treeview representation of the molecule and saves results of calculations that you have run. You can right-click on many calculated properties and select "render" or "animate" to see them on the screen. You can manipulate large Complex systems more easily with the treeview. For example, selecting specific residues in a protein or selecting active site residues. Builder Toolkit window: This window shows the palette of Atoms, rings, and amino acids you can attach to the cursor and place in the molecule window. QuickPlot buttons for HOMO, LUMO, and ESP-mapped density surfaces. One click and all the essential calculations and surface preparation are done for you and the surface is rendered to the screen. Query the PDB database: download and display PDB files in one click. Calculation results and properties are saved to the Molecule Treeview: Copy/Paste Calculation results or properties ZINDO Enhancements Electric Field: SCF and CI, EHT, AM1, PM3, MNDO, ZINDO Display XYZ Cartesian axes.