Thank you for an informative tutorial. Please could you tell me why I get two sets of docking results when I only have one protein and one ligand? I get one set on pressing apply and different set on pressing ok in the set-up dialogue box. What is the difference between the two sets of results? (The energies are not the same).
Thanks for this video, how can you control the box size ? I tried to click on ctrl and 2 with continues pushing on left click but didn't get any boxes !? Can you explain?
I think Maciej did a great job with this, but in case it's helpful, I made a supplemental video where I basically just follow along with Maciej's tutorial and show the menu selections in more detail: ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-8I1BP201yLQ.html
@@GianmarcGrazioliPhD Thank you very much! I'm also having a hard time to understand this video because can't see what exactly he's clicking. Yours is very helpful
Hi, nice video. I have a question, I've seen tutorials of how to do docking and sometimes they use the option Dock Prep before to use the tool autodock vina, for prepare protein, ligand and assign charges, which option is the correct? or is the same? Thanks.
Dock Prep is used for docking using DOCK software. Dock Prep performs several tasks to prepare structures for DOCK or for other calculations, such as: -deleting water molecules -repairing truncated sidechains -adding hydrogens -assigning partial charges -writing files in Mol2 format So if your model needs some "cleanup" you can go ahead and use it.
Hi Dr Macienj, I'm performing molecular docking using Chimera app and Autodock Vina on Mac OS. The protein I open in Chimera has selenocysteine in it's active site, and it's avoiding me to do the docking, showing the following error: "The geometries and expected number of substituents for some atoms in the current models are unknown. These atoms are listed below. For each, please indicate the expected geometry and number of substituents. When done, click 'OK'." What should I do to fix this problem
Try using Tools -> Surface/Binding Analysis -> Dock Prep and run default settings (with "Incomplete side chains" checked) on the receptor before running the docking analysis
After a box has been created, it can be erased or further adjusted. Clicking the assigned button at a point not over the box erases the box. Dragging from a point over the box moves the frontmost face; also holding down Shift moves the the rearmost face instead of the frontmost. Dragging from a point not over the box translates the whole box in X and Y; Shift-dragging translates the box in the Z dimension. www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/vina/vina.html
When you download AutoDock Vina, the program is automatically stored in a file called "The Scripps Research Institute." If you are using Windows 64, that will be found under "C:\Program Files (x86)\The Scripps Research Institute". You can move the program file to any other file location that you want.
