Sunday, February 6, 2011

ChemDoodling: now in 3D, but not (yet) on the iPad

You need Google Chrome or Firefox 4 to view the molecule.

In a previous post I wrote "The 3D version of ChemDoodle Web Components requires something called WebGL, which is not available in standard browsers yet, but should be soon.  You can get access to it now by downloading Google Chrome (BETA)."

Now you just need Google Chrome or Firefox, i.e. if you view this post in the Google Chrome or Firefox 4 browser you should be able to interact with the molecule.  Other browsers should include WebGL soon, and when it reaches Mobile Safari, it should work on the iPad.

This means ChemDoodle Web Components is ready for use in research and education.  It's quite easy to use: see here for installation instructions and here for a simple html example.  Furthermore, "Over the next couple years, we intend to match all functionality in JMol" according to Kevin Theisen.

I note that the ChemDoodle Web Components are open source, so feel free to pitch in!

Course: QM/MM modeling of enzymatic reactions

I am teaching a graduate course QM/MM modeling of enzymatic reactions.  Though this is about as non-basic as you can get in molecular modeling it may be of interest to some readers of this blog.

In addition to the course website, which includes a list of papers and lectures slides updated weekly, I also hope to make blog posts summarizing the in-class discussion.  This will happen over at Proteins and Wave Functions, a new group blog I have started to facilitate group communication - both within the group and with the scientific community at large (constructive comments from anyone are greatly appreciated).