Difference between revisions of "User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30"

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==Molecular Fingerprinting and Docking of Compounds to the ADA active site==
A. Opening Maestro
* From the assigned computer, a new terminal was created from either of the following steps:
1. Finder > Services > New terminal at folder
2. press the provided shortcut key F5
* Then enter $maestro to open the suite.
* Draw the molecule on the workspace area. Modifications can be made through the Edit panel > build > fragments > atom properties. Sponge the drawn molecule for clarity.
* To save the molecule, create this entry on the project table -or- from the workspace option > project entry > name and create the project and then save.
* The next step is to put the molecule under energy minimization to find a stable energetically conformation.
B. Energy Minimization
* To initiate energy minimization, go to the Applications option > Impact > Minimization.
* Minimization analyzes the molecule using Classical Physics.
* A dialog box appears with the force field set on OPLS 2005.
* Then click the Minimization tab. On the maximum cycles, this was changed to 10,000. The other standard parameters such as gradient criterion (0.01) and energy change criterion (1e-07) were kept. The pH was changed to the desired pH level of 7.4.
* Knowing there are amino acids present, by changing the pH of the parameters, the structure must also be converted to its alkoxide form at pH 7.4. As a result, through atom types O3 was changed to OM.
* After all the parameters were set for minimization, the host zorro was chosen and the minimization was started.
* Double-click the finished minimization on the monitor jobs (from applications option), then label the partial charges of the molecule.
* Save the project entry.
C. Calculation of Fingerprint
* Opened Canvas from the Finder by typing $Canvas
* Created a new project and named it as Aspirin_fingerprint.
* Imported the energy minimized aspirin saved earlier from maestro.
* Under applications option, click binary fingerprints > molprint2D and create.
* Click on the imported molecule and incorporate.
* Export

Revision as of 14:11, 8 May 2013

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