Review on Modeling of Sigma-Holes
I've been involved in computer calculations of halogen bonding for quite some time. In fact, a large part of my doctoral thesis was about halogen bonds and their sigma-holes. I was asked to contribute with a paper into a special issue of Chemical Reviews about noncovalent interactions, and finally - the first week in February - it appeared online. No doubts it is the most extensive article I've written so far and I'm trying to hold back being proud.
My Humboldt fellowship is over. After two years I'm leaving Jülich to face new challenges. It's time for some statistics. During that time the following were "produced!":
1 daughter born
6 peer-reviewed articles published
9 conferences or workshops visited
56 postcards received
156 analog photographs taken
1470 EUR spent in Seekasino FZJ
3180 digital photographs taken
4894 km ridden to FZJ and back
many TB of data generated and analyzed
many CPU-hours consumed
I've just added the 1000th article to my pdf library. The anniversary article is from Bouvignies et al. and it deals with residual dipolar couplings of a protein backbone. My reference manager (so far CiteULike) offers some statistics. So the top three authors are Pavel Hobza (not surprising, the person I did my Ph.D. with), Peter Politzer (halogen bonding expert), and Peter Kollmann (pioneer of all-atom MD) and the top three keywords/tags are molecular dynamics (27%), halogen bonding (17%), and drug design (16.5%). Another one would be nucleic acid (21%) if I wouldn't have separated DNA and RNA into two tags. Looking forward to the next thousand.
Here I work. The building was build in 2010 and has received several awards since then. Personally, I like the interior much more than its external look. It has circular-sector s hape and it is orange also from outside. Strangly, one of its sides has no windows at all.
Polar flattening in JCTC
Isolated atoms are spheres. One can view them as soft balls which attract each other on long distances and repel each other on short distance. In molecules, however, the shape of atoms is distorted. In fact, it is somewhat difficult to distinguish particular atoms in molecules. The most visible distortion is a flattening of the sphere in the elongation of the covalent bond.
Information embargo (un)broken
As soon as our article was accepted for publication in Plos ONE last week (by the way, my first article in an open access journal), I found out that I'm not allowed to share my positive mood. Or more precisely not my positive mood but the science. The company reserved jus primaenoctis with our article, so sorry guys, I can't share any details about what we've done. Just make sure I'm really happy.
I spent one week in Prague as a committee member in the Open Science Project. My task was to evaluate scientific posters of high-school and university students. They worked for one year in a scientific group in a university or a research institute of their choice.
"Science is observation and experiment followed by appeal to theory and a return to experiment."
Richard F. W. Bader