User:Mary Mendoza/Notebook/CHEM572 Exp. Biological Chemistry II/2013/01/30: Difference between revisions
From OpenWetWare
Mary Mendoza (talk | contribs) |
Mary Mendoza (talk | contribs) |
||
Line 32: | Line 32: | ||
* 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. | * 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. | * 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) | * 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 10:13, 5 February 2013
Project name | <html><img src="/images/9/94/Report.png" border="0" /></html> Main project page <html><img src="/images/c/c3/Resultset_previous.png" border="0" /></html>Previous entry<html> </html>Next entry<html><img src="/images/5/5c/Resultset_next.png" border="0" /></html> |
Molecular Fingerprinting and Docking of Compounds to the ADA active siteA. Opening Maestro
1. Finder > Services > New terminal at folder -or- 2. press the provided shortcut key F5
|