MacSpartan. Wavefunction: MacSpartan Pro
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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. 1 Press Release: Wavefunction: MacSpartan Pro 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 UIX based workstations. Versatile and easy to use, MacSpartan Pro allows: onstruct complex organic, organometallic and inorganic molecules. btain 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. olor 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, MD, MD/d, AM1-SM5.4), ab initio artree-fock, MP2), and density functional (SVW, 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. 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. ehre is committed to this vision. "ur 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. sales@wavefun.com (949)
2 hemicals to Model The following are Stick diagram of hemical compounds that will be build using the MacSpartan Software. Prostaglandin 3 3 Acetaminophen 3 3 Acetylsalicyclic acid (Aspirin) QuickTime Tutorial A QuickTime Movie on the building of molecular structure using MacSpartan Start ere 4
3 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. 5 MacSpartan pening Screen Upon Launching MacSpartan the opening screen is a blank palette. Move the cursor to file and drag down to ew. 6
4 MacSpartan Builder Menu The builder menu shows the Entry, Expert and Peptide mode. The structure of is provide to provide a template to build the structure. For the structure of the Ring is constructed first MacSpartan: Ring and Methyl The rings and the methyl group of is first build
5 MacSpartan: carbonyl and hydroxyl Using the Entry menu the different type of carbons are attached to the main structure MacSpartan:, ompleting the Structure The complete structure of ibuprofen is complete
6 MacSpartan: 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 MacSpartan: Displayed Finally the builder menu is exit the structure is saved and the stick diagram of ibuprofen is displayed
7 MacSpartan: different View Using the view menu, different view modes of ibuprofen can be displayed. Wire Model tube Ball and wire Ball and Stick 3 Stick Model Space Filling 13 MacSpartan: Your assignment reate the following structure using MacSpartan and Save these in your folder. 3 3 Prostaglandin 3 Tetrahydrocannabinol T 3 Ethanol 3 3 Acetylsalicyclic acid (Aspirin) Acetaminophen 3 3 Meperidine Phencyclidine (PP) 3 3 MPTP Mescaline 3 MPPP Morphine ocaine 3 3 odeine affine icotine eroin xycodone (percodan) 3 aloxone Meperidine (Demerol) 3 1-me-4-ph-1,2,3,6-tetrahydropyridine MPTP 3 1-me-4-ph-4-propionoxypiperidine MPPP 3 3 Tetrahydrocannabinol (act. ingredient in marijuana) Lysergic acid diethylamide (LSD) 2 2 Extasy or MDMA
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