ArgusLab

ArgusLab is a Windows utility built specifically for helping users design and modify molecules, perform calculations, and use various calculations methods (UFF, EHT, MNDO, AM1, PM3, ZINDO).

It sports a clean and straightforward interface that allows you to add atoms, bonds, and fragments, as well as insert, delete or hide hydrogen.

The application enables users to delete the entire molecule or only the selected atoms, cut, copy or paste set of atoms, display the distance, angle, and torsion between atoms, undo or redo their actions, and save the molecules to XML file format.

Other important features worth mentioning give users the possibility to change the properties of the atoms and bonds, export the generated information to BMP, JPEG, TIFF, or other formats, change the colour of the atom, as well as visualize the results of some calculations, namely orbitals (RHF and UHF), electron densities, electrostatic potentials, and others.

You can calculate the energy for a fixed geometry of a molecule, set up an electronic excited state calculation, optimize the geometry of the molecule, perform Gaussian calculations, and configure docking calculations (e.g. docking the inhibitor benzamidine into the serine protease beta trypsin).

During our testing we have noticed that ArgusLab carries out a task very quickly and without errors throughout the entire process.

To sum things up, ArgusLab offers an intuitive working environment and useful features for helping you design and modify molecules. It comes in handy for all types of users, regardless of their experience level.