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
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.
•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 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 normalmode 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. 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.
sales@wavefun.com
(949) 955-2120
2
Chemicals to Model
The following are Stick diagram of Chemical compounds that will be build using
the MacSpartan Software.
O
Prostaglandin
O
C OH
CH3
HO
O
OH
Acetaminophen
OH
C
O C
O
CH3
O
C
NH
CH3
O
C
H3C
CH
CH2
Acetylsalicyclic acid
(Aspirin)
CH
OH
H3C
OH
Ibuprofen
CH3
3
QuickTime Tutorial
A QuickTime Movie on the building of Ibuprofen molecular
structure using MacSpartan
Start
Here
4
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 Opening Screen
Upon Launching MacSpartan the opening screen is a blank palette.
Move the cursor to file and drag down to “New”.
6
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.
O
H3C
C
CH
CH2
CH
H3C
OH
Ibuprofen
CH3
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MacSpartan: Ibuprofen Ring and Methyl
O
H3C
C
CH
OH
The rings and the methyl group of Ibuprofen is first build
CH2
CH
H3C
Ibuprofen
CH3
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MacSpartan: Ibuprofen carbonyl and hydroxyl
O
H3C
Using the Entry menu the different type of carbons are attached to the
main structure.
C
CH
CH2
CH
H3C
OH
Ibuprofen
CH3
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MacSpartan: Ibuprofen, Completing the Structure
O
H3C
C
CH
OH
The complete structure of ibuprofen is complete.
CH2
CH
H3C
Ibuprofen
CH3
10
MacSpartan: Ibuprofen Minimizing the Structure
O
H3C
Upon completing the building of the compound, the minimizing function
is used to optimize the seek the most stable configuration for the
HC
compound.
3
C
CH
CH2
CH
OH
Ibuprofen
CH3
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MacSpartan: Ibuprofen Displayed
O
H3C
Finally the builder menu is exit the structure is saved and the stick
diagram of ibuprofen is displayed.
C
CH
CH2
CH
H3C
OH
Ibuprofen
CH3
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MacSpartan: Ibuprofen different View
Using the view menu, different view modes of ibuprofen can be displayed.
tube
Wire Model
O
H3C
C
CH
CH2
CH
H3C
Stick Model
Ball and wire
Ball and Stick
OH
Ibuprofen
CH3
Space Filling
13
MacSpartan: Your assignment
Create the following structure using MacSpartan and Save these in your folder.
O
Prostaglandin
O
O
C OH
OH
C
O
O
Tetrahydrocannabinol
THC
OH
H3C
H3C
H3C
H
H
H C
C
OH
H
H
Ethanol
C
CH
O
C
NH
O
CH
OH
O
Morphine
H3C O
O
H3C
H3C
Ibuprofen
N
Cocaine
O
C
O
H
CH3
O
N
CH3
Meperidine
(Demerol)
Mescaline
CH3
CH3
N
N
H3C C O
O C CH3
O
H3C
O
O
H
C
CH2
CH2
N
HO
CH3O
O
O
Oxycodone
(percodan)
CH3
HO
O
N
N
N
CH3
Caffine
N
Nicotine
CH3
CH3
N
CH3
1-me-4-ph-1,2,3,6-tetrahydropyridine
MPTP
C
O
N
CH3
1-me-4-ph-4-propionoxypiperidine
MPPP
C
HN
H3C
O
O
OH
H3C
O
O
Naloxone
N
N
O
C
NH2
O
HO
O
C
O
OH
Codeine
O
MPPP
O
Phencyclidine
(PCP)
O
CH3
N
CH3 MPTP
H3C
Heroin
HO
N
CH3
OH
N
C
O
N
CH3
Meperidine
OH
CH3
H3C
CH3
CH3
O
O
CH3
N
CH2
N
C
Acetaminophen
Acetylsalicyclic acid
(Aspirin)
OH
CH3
O
CH3
O
CH3
HO
C
CH2 CH3
N
CH2 CH3
N
O
Lysergic acid diethylamide
(LSD)
Tetrahydrocannabinol
(act. ingredient in marijuana)
O
H
CH2
O
Extasy or MDMA
CH2
H
C N
CH3 CH3
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