The start of a new school year. Martin's Sabbatical leave is now over,
and work starts again!
Deborah Chan joins as the 4th year research student. She will be working on an understanding the spectral properties of a number of fluorinated phthalocyanines provided by Sergiu Gorun. We first looked at these many years ago (2003) with Steven Keizer (see the JACS paper on the F64 compound), but our DFT availability was limited by the large number of basis sets.
Debbie is able to calculate now in 3 days whereas it used to take weeks then.
August is even quieter, except for the ICE workshop co-organized by Martin and colleague Johanna Blacquiere. This small workshop brings together all the ICE Scholars and their supervisors from across Canada. This year, we included all the USRA students at UWO.
The 9th International Conference on Porphyrins and Phthalocyanines was
held in Nanjing, China this year. Martin and Nagao co-organized a
symposium on the theoretical aspects of spectroscopic properties of
tetrapyrroles (as in the previous 8 conferences). Before Nanjing,
Martin, Nagao and a number of others were invited to Peking University
for the 2016 International Symposium for Metal Porphyrins and
After the Nanjing conference, we stayed to participate in 1st Dijon/Nanjing Symposium on Functional Macrocyclic Molecules. The Nanjing symposium was organized by Prof Zhen Shen. Altogether, a wonderful 2 weeks in China.
A pretty quiet month, except for a a talk at the 2016 Canadian Chemical Conference held in a very cold, wet Halifax!
The summer starts with Evan Walters joining us as this year's ICE
Scholar from the memorial University of Newfoundland. Evan will work on
a project long waiting to be finished: the analysis of the electronic
structures of a series of unsymmetrical porphyrazines - this was the
focus of a 4th year thesis (Brent Windsor, 2008), but we were unable to
use DFT methods then. Evan will use the G09 package on our new, fast i7
We are also preparing for the Buffalo Graduate Conference at the end of this month - six posters and talks are planned, involving everybody including Angel Zhang.
At the same time, Martin travelled back to Japan to spend a couple of weeks with Nagao Kobayashi to continue work on their review. This was a trip via the Soochow-Western University Centre for Synchrotron Radiation Research in China. Martin gives a seminar on "Computational and Spectroscopic Studies in the Design of Novel Porphyrins for Solar Cell Applications”. As the year moved along, so did Martin's Sabbatical Leave!
March is a busy time with the four 4th years finishing off their theses and preparing their presentations. Daisy's first paper on the Rh(II) interactions with metallothionein was accepted by Chemical Communications (DOI: 10.1039/C5CC10319C). A review describing four DFT calculations that were challenging to carry out (because the molecular species were complicated and large) focusing on metalloproteins and large porphyrins, written with Sam de Visser (University of Manchester), was accepted for publication as an Open Access Review by the Int. J. Mol. Sci. (DOI: 10.3390/ijms17040519).
We wish Gordon Bon Voyage as he travels to Singapore for 3 months to
work on As(III) detection using metallothioneins as part of a new
collaborative venture between the Stillman Biooinorganic Group and the
research groups of Dr. Ka Lun Woong and Dr. Swee Ngin Tan at the Natural
Sciences & Science Education National Institute of Education,
Nanyang Technological University.
We welcome Ms. Judith Scheller from Andrea Hartwig's group at KIT (Karlsruhe Institute of Technology).
Happy New Year! Looking back, we find that the zinc binding studies have really changed our way of thinking about metallation of metallothioneins. Gordon's paper explaining the discoordinant views on cooperativity (the world) vs. noncooperative (just us) metallation in Metallomics will be highlighted in the January issue and will be featured on the cover. This finally explains what was going on. Significantly, these data say that cadmium is not the appropriate, isomorphous metal for zinc that we all had expected. Zinc binds differently. So, there will be lots to do in 2016 sorting this out!