1 MacSpartan A Tutorial on intended as a general reference to use of the MacSpartan. This tutorial provides a brief overview describes in detail the various features and functions available in building the molecular structure of a chemical.

2 Wavefunction: MacSpartan Pro Press Release: Wavefunction: MacSpartan Pro MacSpartan Pro is a molecular modeling product which offers access to the same computational methods and graphics tools once available only from expensive UNIX based workstations. Versatile and easy to use, MacSpartan Pro allows: Construct complex organic, organometallic and inorganic molecules. Obtain transition states from an extensive reaction database. Interactive dialogs oversee all aspects of the calculation.Construct complex organic, organometallic and inorganic molecules. Obtain transition states from an extensive reaction database. Interactive dialogs oversee all aspects of the calculation. Display multiple model styles, calculated properties, volumes and surface areas, dipole moments, and atomic charges. Present dramatic 3D isosurface and 2D slice displays of electron densities, spin densities, electrostatic and polarization potentials, and molecular orbital. Color coded property displays let you map properties onto an isosurface.Display multiple model styles, calculated properties, volumes and surface areas, dipole moments, and atomic charges. Present dramatic 3D isosurface and 2D slice displays of electron densities, spin densities, electrostatic and polarization potentials, and molecular orbital. Color coded property displays let you map properties onto an isosurface. Perform calculations with a wide range of computational methods including molecular mechanics (SYBYL, MMFF), semi-empirical (AM1, PM3 including parameters for transition metals, MNDO, MNDO/d, AM1-SM5.4), ab initio Hartree-Fock, MP2), and density functional (SVWN, BP86 and pBP86).Perform calculations with a wide range of computational methods including molecular mechanics (SYBYL, MMFF), semi-empirical (AM1, PM3 including parameters for transition metals, MNDO, MNDO/d, AM1-SM5.4), ab initio Hartree-Fock, MP2), and density functional (SVWN, BP86 and pBP86). Perform tasks including coordinate driving to simulate chemical reactions, conformation searching, calculation of heats of formation or strain energies, determination of equilibrium and transition-state geometries, and evaluation of normal- mode vibration frequencies.Perform tasks including coordinate driving to simulate chemical reactions, conformation searching, calculation of heats of formation or strain energies, determination of equilibrium and transition-state geometries, and evaluation of normal- mode vibration frequencies. General Information:General Information: Wavefunction was founded in 1991 to promote the ongoing development of molecular modeling in the academic and industrial chemistry communities. President and founder Dr. Warren J. Hehre is committed to this vision. "Our goal is to create software and publications that will bring computation into the mainstream chemistry community. "MacSpartan Pro is a tremendous tool for that chemist."Wavefunction was founded in 1991 to promote the ongoing development of molecular modeling in the academic and industrial chemistry communities. President and founder Dr. Warren J. Hehre is committed to this vision. "Our goal is to create software and publications that will bring computation into the mainstream chemistry community. "MacSpartan Pro is a tremendous tool for that chemist." For additional information, contact Wavefunction, Inc. (949)

3 Chemicals to Model The following are Stick diagram of Chemical compounds that will be build using the MacSpartan Software.

4 QuickTime Tutorial A QuickTime Movie on the building of Ibuprofen molecular structure using MacSpartan Start Here

5 The MacSpartan Folder Begin MacSpartan by searching the location of the software on the hard drive. Launch the program by double clicking on the MacSpartan Plus icon.

6 MacSpartan Opening Screen Upon Launching MacSpartan the opening screen is a blank palette. Move the cursor to file and drag down to “New”.

7 MacSpartan Builder Menu The builder menu shows the Entry, Expert and Peptide mode. The structure of Ibuprofen is provide to provide a template to build the structure. For the structure of Ibuprofen the Ring is constructed first.

8 MacSpartan: Ibuprofen Ring and Methyl The rings and the methyl group of Ibuprofen is first build

9 MacSpartan: Ibuprofen carbonyl and hydroxyl Using the Entry menu the different type of carbons are attached to the main structure.

10 MacSpartan: Ibuprofen, Completing the Structure The complete structure of ibuprofen is complete.

11 MacSpartan: Ibuprofen Minimizing the Structure Upon completing the building of the compound, the minimizing function is used to optimize the seek the most stable configuration for the compound.

12 MacSpartan: Ibuprofen Displayed Finally the builder menu is exit the structure is saved and the stick diagram of ibuprofen is displayed.

13 MacSpartan: Ibuprofen different View Using the view menu, different view modes of ibuprofen can be displayed. Ball and Stick Stick Model Wire Model tube Ball and wire Space Filling

14 MacSpartan: Your assignment Create the following structure using MacSpartan and Save these in your folder.