Saturday, March 5, 2011

The Molecular Modeling Basics Electronic Color Supplement


Figure 3.5. (a) RHF/6-31G(d) 0.002 au isodensity surface with superimposed electrostatic potential for (a) cis-HO(H)C=C(H)OH and (b) cis-CH3(H)C=C(H)CH3 and. In both cases, the maximum potential value is 0.05 au. 

From page 79 of Molecular Modeling Basics: "Figure 3.5 shows such plots for cis-CH3(H)C=C(H)CH3 and cis-HO(H)C=C(H)OH and clearly shows the difference in polarity between hydroxyl and methyl groups."

Not really.
As I wrote on the blog: "A big part of the motivation for my blog came from writing a book called Molecular Modeling Basics that was published in May, 2010 by CRC Press. While writing the applications sections it was frustrating to turn the beautifully colored figures into black-and-white versions in order to keep the cost of the book reasonable. But it was also apparent that even colored figures in a book would be a somewhat poor substitute for the interactive versions they are based on. Especially, when turning them around to find just the right orientation for the figure. Wouldn't it be much better to have the reader decide for him/herself?

This is all a long winded way of explaining why there'll be a lot of posts with (color) figures that look like they came out of a book (they'll have figure captions below them). You can click on them for a bigger version. In many of the posts there'll also be a screencast showing how I made them, and an interactive Jmol version. They'll all be labelled "color figures from the book" so they should be easy find."

I have now made an electronic color supplement in epub format (dowload here), which is an edited compilation of these blog posts. I see it as the next step in the evolution of Molecular Modeling Basics, and it is my first experiment with the epub format. I used the (open source!) Sigil software, as suggested by Henry Rzepa whose ebooks and wiki how-to served as an inspiration.

ePub standards are far from universally accepted, so this color supplement can look very different in different readers.  On my Mac it looks OK in the Firefox epub reader plugin but not in Adobe Digital Editions or Stanza, while on my iPad it looks OK on both Stanza and iBook.  I would be interested to hear about problems or successes with these and similar platforms and software.

Almost all figures link to web pages with interactive Jmol versions of the figures.  None of the interactive models will work on the iPad, due to its lacks of Java support. In the not too distant future, Mobile Safari will support WebGL, and my plan is to slowly convert the interactive figures from Jmol to ChemDoodle Web Components, as the capabilities of the latter software increases.

Right now, accessing the interactive figures and videos switches you from the reader to a browser.
When the new epub format, epub3, matures (along with the readers) I hope it will become possible to view and interact with these interactive features directly within the reader.

In fact I hope to use this color supplement as a "laboratory" to experiment with these new capabilities as they become available, and make this color supplement a prototype for the next generation of scientific book publishing. Wish me luck ...

Related blog posts:
ChemDoodling: now in 3D, but not (yet) on the iPad
ChemDoodling on the iPad and the future of interactive chemistry text books
iPad: even 3D molecules that can be viewed from any angle

1 comment:

Jan said...

I forgot to make the following point: The epub format does not, in my opinion, offer any advantages over pdf for documents such as the Color Supplement. On the contrary, a pdf version would have looked much better, and would have been more accessible to most people today.

epub is only of interest as a precursor to epub3, which offers an easier route (in the long term) to true interactivity, because of its similarity to HTML5.