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| This is Snehalatha from IIT Bombay signing off. Thank you for joining. | | This is Snehalatha from IIT Bombay signing off. Thank you for joining. | ||
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Revision as of 12:17, 20 October 2014
| Time | Narration |
| 00:01 | Welcome to this tutorial on Structures from Databases in Jmol |
| 00:07 | In this tutorial, we will learn to |
| 00:10 | * Load chemical structures from PubChem database and |
| 00:14 | * Convert 2D structures drawn in GChemPaint to 3D models in Jmol. |
| 00:21 | To follow this tutorial you should be familiar with Jmol Application. |
| 00:27 | If not, watch the relevant tutorials available at our website. |
| 00:33 | To record this tutorial I am using |
| 00:35 | * Ubuntu Linux OS version. 12.04 |
| 00:40 | * Jmol version 12.2.2 |
| 00:44 | * Java version 7 |
| 00:46 | * GChemPaint version 0.12.10 |
| 00:51 | * Mozilla Firefox browser 22.0 |
| 00:56 | I have opened a new Jmol Application window. |
| 01:00 | Jmol has a feature to load structures of compounds listed in the database. |
| 01:07 | The 'File' menu on the menu bar, has an option 'Get MOL'. |
| 01:12 | This loads molecules from chemical structure data base 'PubChem'. |
| 01:17 | It also has another option 'Get PDB' to load protein structures from Protein Data Bank. |
| 01:26 | This feature will be explained in detail in another tutorial. |
| 01:31 | To load a chemical structure on the panel, click on 'Get Mol'. |
| 01:36 | An 'Input' dialog box opens on the screen. |
| 01:40 | Any molecule listed in the database can be loaded by typing the following in the text box: |
| 01:48 | Common name or IUPAC name |
| 01:51 | CAS number |
| 01:54 | CID number |
| 01:56 | InChi identifier or |
| 01:58 | SMILES identifier |
| 02:01 | Please visit Pubchem database website for information on identification numbers for a particular chemical |
| 02:09 | let us display phenol on screen. |
| 02:13 | So type 'phenol' in the Input text box. |
| 02:16 | click on OK button. |
| 02:20 | A Model of phenol is displayed on the panel. |
| 02:24 | We can modify the display of phenol using various rendering options. |
| 02:30 | These options are listed in the Menu bar and Pop-up menu. |
| 02:36 | We can add substituents to the benzene ring of phenol. |
| 02:41 | First let us label the atoms in the model. |
| 02:45 | Click on the display menu, and select label. Click on number option. |
| 02:52 | Now, let's replace a hydrogen number 10 attached to the carbon atom number 4 with an amino group. |
| 03:00 | Open the modelkit menu, select nitrogen from the options. |
| 03:06 | Click on hydrogen number 10. |
| 03:09 | This is a molecule of Para-Amino Phenol on the panel. |
| 03:14 | We will change the display to Sticks display. |
| 03:18 | Exit the modelkit menu. |
| 03:21 | Open the Pop-up menu, scroll down to Style , select Scheme and click on Sticks options. |
| 03:30 | On the panel we have a model of Para-Amino-phenol in sticks display. |
| 03:36 | Complex structures, which are difficult to create, can easily be loaded on the panel. |
| 03:42 | For example cholesterol. |
| 03:45 | Click on File menu |
| 03:47 | Click on Get Mol option, in the text box type Cholesterol . |
| 03:54 | click on OK button. |
| 03:57 | A molecule of Cholesterol is displayed on the panel. |
| 04:02 | We can highlight the features like double-bond and side-chain in the molecule. |
| 04:08 | To highlight double-bond, let us first change the color of carbon atoms of the double-bond. |
| 04:15 | Click on 'Select atoms' icon in the tool bar. |
| 04:19 | Then click on the carbon atoms involved in the double-bond. |
| 04:24 | A yellow halo appears around the atoms. |
| 04:28 | Open the Pop-up-menu. |
| 04:30 | Scroll down to Color, select Atoms and click on Orange option. |
| 04:37 | Now Click on “Rotate molecule” option in the tool bar. |
| 04:42 | The double-bond in the cholesterol model is now in orange color. |
| 04:49 | Similarly, we can highlight the carbons in the side-chain. |
| 04:54 | Using Pop-up-menu change the color to violet. |
| 04:59 | On the panel, we have a model of Cholesterol with important features highlighted. |
| 05:06 | As an assignment, |
| 05:08 | * Load structure of caffeine from Pubchem database . |
| 05:11 | * Highlight the important features in the molecule. |
| 05:15 | * Modify the display to wireframe. |
| 05:19 | Now I will discuss another important feature of Jmol. |
| 05:24 | We can convert 2D structures of molecules drawn in another software into 3D models. |
| 05:31 | Here I have a model of aminoacid Alanine on the panel. |
| 05:36 | 2D structure of this molecule was drawn in software called GChemPaint. |
| 05:42 | The structure was saved as a .mol file. |
| 05:46 | GchemPaint is an Open source software for drawing 2D chemical structures. |
| 05:51 | Tutorials on GChemPaint are available at the following link. |
| 05:56 | To draw structures and save in .mol format, refer to Analysis of Compounds tutorial. |
| 06:05 | Shown on this Gchempaint display area are 2D drawings of |
| 06:10 | * Amino acid -Alanine |
| 06:12 | * Nuclioside -Adenosine |
| 06:14 | * Saccharide -Alpha-D glucopyranose |
| 06:19 | I have saved them in .mol format on my Desktop. |
| 06:24 | First, let's view the 2D structure of Alanine as 3D model in Jmol Application. |
| 06:32 | So, I will open a new Jmol window. |
| 06:36 | Click on 'Open a file' icon in the tool bar. |
| 06:40 | I will choose Desktop folder and click on open. Choose the file Alanine.mol and click on Open button. |
| 06:51 | A 3D model of 'Alanine' opens on screen. |
| 06:55 | Open the modelkit menu and click on 'fix hydrogens and minimize' option. |
| 07:03 | Hydrogens are added to the structure and the energy minimized. |
| 07:08 | As with any .mol file, we can change the display using menu bar and also Pop-up menu. |
| 07:15 | Here is the 3D model of Adenosine.mol in Jmol. |
| 07:19 | And this is a 3D model of Alpha-D-glucopyranose.mol in Jmol. |
| 07:25 | Let's summarize |
| 07:27 | In this tutorial we have learnt to |
| 07:32 | * Load chemical structures from Pubchem data base. |
| 07:34 | * Modify the display of Phenol and Cholesterol. |
| 07:38 | * Convert 2D structures drawn in GChemPaint to 3D models in Jmol. |
| 07:44 | * Convert 2D structures of Alanine, Adenosine and Alpha-D-glucopyranose to 3D models. |
| 07:53 | Here is another assignment for you. |
| 07:56 | # Draw 2D structures of the following Amino acids in GChemPaint. |
| 08:01 | * Cysteine |
| 08:03 | * Histidine |
| 08:04 | * Phenylalanine |
| 08:06 | # Save as .mol files. |
| 08:09 | # Open the files in Jmol and modify the display. |
| 08:12 | Watch the video available at this URL.
ttp://spoken-tutorial.org/What_is_a_Spoken_ Tutorial |
| 08:16 | It summarizes the Spoken Tutorial project |
| 08:19 | If you do not have good bandwidth, you can download and watch it |
| 08:23 | The Spoken Tutorial Project Team: |
| 08:26 | Conducts workshops using spoken tutorials |
| 08:29 | Gives certificates to those who pass an on-line test |
| 08:33 | For more details, please write to contact@spoken-tutorial.org |
| 08:40 | Spoken Tutorial Project is a part of the Talk to a Teacher project |
| 08:45 | It is supported by the National Mission on Education through ICT, MHRD, Government of India |
| 08:52 | More information on this Mission is available at this link http://spoken-tutorial.org/NMEICT-Intro ] |
| 08:57 | This is Snehalatha from IIT Bombay signing off. Thank you for joining. |
