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The Nobel Prize in Chemistry 2013

I’m quite late to jump on this wagon but nonetheless I’m thrilled about this year’s Nobel Prize in Chemistry being awarded to three awesome computational chemists: Martin Karplus (Harvard), Michael Levitt (Stanford) and Arieh Warshel (USC) for the development of computational models at the service of chemistry; most prominently, the merging of computations both at the classical . and quantum levels, the former allows for a computationally feasible calculation while the latter provides the needed accuracy for the description of a chemical process.

Nobel Laureates in Chemistry 2013 (source:

Nobel Laureates in Chemistry 2013 (source:

As a computational chemist myself I must say that, at some level, it feels as some sort of vindication of the field, which makes me wonder if it indeed needs it, I don’t think so but maybe some might. Last week, Nobel week, I attended a symposium on the Advances in Quantum Chemical Topology where big names such as Paul Ayers, Paul Popelier and Chérif Matta among many others participated along with my friends and colleagues from CCIQS, Fernando Cortés (whom actually organized the whole thing! Kudos, Fer!) and Vojtech Jancik who contributed to the experimental (X-ray diffraction methods) part of the symposium. Surprisingly nobody at the conferences mentioned the Nobel Prize! Not even during the round table discussion titled “The Future of Quantum Chemical Topology“. At some point during this discussion the issue of usefulness came out. I  pointed out chemists have this inherent need of feeling useful, including computational chemists, as opposed to physicists of any denomination. Computational or theoretical chemists try to be like physicists yet still have chemistry behavior baggage. Even more baffling is the fact that at such an abstract conference usefulness is discussed, yet those theoretical chemists who do not develop new methods, nor dwell into equations or propose new Hamiltonians, but rather make use of well established methodologies for tackling and solving particular problems in chemistry become somewhat ostracized by the theoretical chemistry community*.

Much controversy among the comp.chem. community was aroused by this much deserved award (try reading the comment section on this post by the great Derek Lowe at In The Pipeline). Here in Mexico we have a saying: “Ni son todos los que están ni están todos los que son” which is hard to translate given the two different meanings of the verb To Be, but it can be roughly translated as “Not all the ones who should be are present, nor the ones that are present are all that should be“, or something like that. Of course there are many other computational chemists that are left behind from this prestigious prize, but the contributions of Karplus, Levitt and Warshel to chemistry through the use of computational chemistry can be denied. In fact this does vindicate the field of comp.chem. by acknowledging the importance of modelling in molecular design and reactivity understanding.

Congratulations from a Mexican fan to Professors Karplus, Levitt and Warshel for the most deserved Nobel Prize in Chemistry 2013!

PS a much better post on this topic can be found at the curious wavefunction.

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*Of course this is just my opinion and views (which is redundant to state since this is my very own blog!)

#RealTimeChem – Happy birthday DNA!

What a happy coincidence -if indeed it was- that #RealTimeChem week happened to coincide with the sixtieth anniversary of the three seminal papers published in Nature on this day back in 1953, one of which was co-authored by J. Watson and F. Crick; of course I mean the publication for the first time of the structure of deoxyribose nucleic acid, or DNA, as we now call it.

You can get the original Nature papers from 1953 here at: (costs may apply)

Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid 737


Molecular Structure of Nucleic Acids: Molecular Structure of Deoxypentose Nucleic Acids 738

Molecular Configuration in Sodium Thymonucleate 740

Nature’s podcast released two episodes (called ‘pastcast’) to celebrate DNA’s structure’s birthday, one of them is an interview with Dr. Raymond Gosling who in 1953 worked under Dr. Rosalind Franklin at King’s College London in diffractometry of biological molecules. If you haven’t listened to them you can get them here at Of course, the history around the discovery of DNA’s structure is not without controversy and it has been long argued that the work of Franklin and Gossling didn’t get all deserved credit from Watson and Crick. In their paper W&C acknowledge the contribution of the general nature of DNA from the unpublished results by Franklin’s laboratory but that is as far as they went, they didn’t even mention photo 51 which Crick saw at Wilkins laboratory, who in turn got it from Gossling at Franklin’s suggestion. Still, no one can deny that the helical structure with which we are now familiar is their work, and more importantly the discovery of the specific pairing, which according to Gossling was a stroke of genious that probably couldn’t have happened in his own group, but without Franklin’s diffraction and Gossling’s crystallization  there was little they could do. Details about the process used to crystallize DNA can be heard in the aforementioned podcast, along with an inspiring tale of hard work by Dr. Gossling. Go now and listen to it, its truly inspiring.

For me it was not the story of a helix, that I was familiar with; it was the story of the specific pairing of two hélices
– Dr. Raymond Gosling

Famous Photo 51 by Dr. Rosalind Franklin and Raymond Gosling (Source: Wikipedia)

The iconic Photo 51 by Dr. Rosalind Franklin and Raymond Gosling (Source: Wikipedia)

Above, the iconic Photo 51 taken by Franklin and Gossling (have you ever noticed how most scientists refer to Franklin just as Rosalind but no one refers to Watson as James? Gender bias has a role in this tale too) To a trained crystallographer, the helical symmetry is evident from the diffraction pattern but going from Photo 51 to the representation below was the subject of hard work too.

Modern DNA representation (Source: Wikipedia)

Modern DNA representation (Source: Wikipedia)

There are million of pages written during the last 60 years about DNA’s structure and its role in the chemistry of life; the nature of the pairing and the selectivity of base pairs through hydrogen bond interactions, an interaction found ubiquitously in nature; water itself is a liquid due to the intermolecular hydrogen-bonds, which reminds us about the delicate balance of forces in biochemistry making life a delicate matter. But I digress. Millions of pages have been written and I’m no position of adding a meaningful sentence to them; however, it is a fascinating tale that has shaped the course of mankind, just think of the Human Genome Project and all the possibilities both positive and negative! DNA and its discovery tale will continue to amaze us and inspire us, just like in 2011 it inspired the Genetech company to set a Guiness World Record with the largest human DNA helix.

Genetech SF, Cal. USA (Source

Genetech SF, Cal. USA (Source

Happy birthday, DNA!

Instituto de Química de la UNAM. 70th Anniversary

The Institute of Chemistry of the National Autonomous University of Mexico becomes 70 years old this month, and to kickoff the year round celebrations our institution has organized a series of lectures with the notable presence of Nobel Laureate, and former student of this institute, prof. Dr. Mario Molina whose presence has become ubiquitous within the Mexican scientific community events given his status. His presence is also relevant under the scope of the new branch of Instituto de Química, which is the Joint Center for Research in Sustainable Chemistry from which I write these lines. I have many fond memories of the time I spent there as a grad student; I specially miss the beautiful area on campus on which it’s located next to the buildings of other science institutes.

The lectures to be given are the following, click on them to download a small abstract from each:

Prof. Christer B. Aakeröy (Kansas State University)
“Supramolecular chemistry of co-crystals: From molecular dating to improved pharmaceuticals”

Prof. Wilhelm Boland (Max Planck Institute for Chemical Ecology)
“Sequestration of plant-derived glycosides by leaf beetles: a model system for evolution and adaptation of chemical defenses”

Prof. Rathnam Chaguturu (University of Kansas)
“Strategies for Uncorking the Drug Discovery Bottleneck: A Latin American Perspective”

Prof. A. M. Echavarren Pablos (Institut Català d’Investigació Química)
“New Gold-Catalyzed Reactions of Enynes and Beyond”

Prof. Bern Kohler (Montana State University)
“Four billion years of fun in the sun: How ultrafast events protect DNA from deadly UV rays”

Hopefully this time I will get to do a follow up (I still owe a follow up on last December’s symposium on Green Chemistry here at CCIQS)

And now gather ’round for some history!

The Institute of Chemistry (Instituto de Química) was founded on April 5th 1941 with the mission of organizing the -then small- existent chemistry community in Mexico. Since three years before that, former President Lázaro Cárdenas expropriated oil wells and refineries from foreign companies, there was a strong need for more specialized human resources in the different areas of chemistry who could develop our incipient  petrochemical industry. Thus, one of the first tasks of Instituto de Química was to develop a method which could provide all tetraethyllead (IV), an organomettallic compound which was used as an antiknock additive in gasolines, way before it was banned for being highly toxic.

Tetraethyllead - now toxic, this was an important component in gasoline as well as in other fuels

One of the major historical contributions of Instituto de Química was the work of Dr. Luis Miramontes (1925 – 2005), who worked in the development of the synthesis of progestin, a synthetic hormone which was used in the first oral contraceptive*; an amazing achievement for a 26 year old doctor! Along with Dr. Miramontes, Dr. George (now named Jorge, although née György in Hungarian) Rosenkranz, from the pharmaceutical company Syntex and Dr. Carl Djerassi, who is called the father of the pill, this enormous scientific but specially social groundbreaking achievement was accomplished. It has long being argued that a Nobel Prize should have been awarded to this international trio of chemists, but nevertheless worldwide recognition is due.

Dr. Luis Miramontes ca. 1951

*Miramontes L; Rosenkranz G; Djerassi C. 1951 Journal Of The American Chemical Society 73 (7): 3540-3541 Steroids .22. The Synthesis Of 19-Nor-Progesterone

Many are the achievements of Instituto de Química on many different branches of science; from synthetic organic chemistry to natural products research. The institute has hold six Professors Emeritus so far and continues to be one of the leading chemistry research facilities not only in Mexico and Latin America but in the world. Keeping track of our history helps us maintain our identity as scientists as well as to preserve our cultural heritage, all which in turn allows us to find paths into the future so we may keep on doing the inspirational science our country, and the world, needs. Many are also the issues on which we have to work in order to keep it competitive and to bring it back to the cutting edge of science. The research staff of the institute is highly committed to achieve so in the next few years by developing both relevant scientific knowledge and human resources who can make further contributions to the advancement of chemistry, and science in general, whithin our country.

This year is a year of chemical celebrations: From the International Year of Chemistry (IYC 2011) to the 7oth anniversary of Instituto de Química, as well as the 95th anniversary of the Chemistry School also at the National Autonomous University of Mexico. So ¡Feliz Cumpleaños, Instituto de Química!

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Main entrance of the institute and current staff (well, most of it anyway)

2011, International Year of Chemistry

It’s that time of the year again… The Nobel Prizes

Around early October the scientific community -or at least part of it- starts getting excited about what could be considered the most prestigious award a scientist could ever achieve: The Nobel Prize.

The three categories that interest me the most are: Chemistry, Physics and Literature. I’m not saying I don’t care for the other three (well, maybe the one in economy is way out of my league to grasp) but these three are the ones that always arouse my curiosity. This year laureates have really had me excited! For starters, in chronological order of announcement, Geim and Novoselov seem to be quite younger than the average recipient (52 and 36 years old, respectively). But so is the field for what they got it since the first paper these two scientists from the University of Manchester published on the topic is only about six years old. Discovery of Graphene and most importantly the characterization and understanding of its properties is one of the most promising areas in materials sciences since graphene exhibits very interesting electronic as well as structural behaviors. Nobel prizes are always controversial, but we have to admit that although graphite has been around us for ages, these two England-based Russian scientist have kicked off a promising area of science that will no doubt contribute to further technological developments we can only begin to imagine.

On the other hand, the Nobel Prize in Chemistry was awarded to Heck, Negishi and Suzuki for their work on Pd (palladium) catalyzed coupling reactions. What I liked the most about this prize is that a few years ago I published alongside Dr. David Morales-Morales from the National Autonomous University of Mexico, a paper in J. Molecular Cat. A., in which we performed  a systematic study of a phosphane-free Heck reaction for a series of Pd catalysts with the general formula [ArFNH]PdCl2 (ArFNH = Fluorinated or polyfluorinated aniline). In this paper theoretical calculations were used to assess the relationship between the substitution pattern in fluorinated anilines upon the catalyst’s eficiency, a sort of small quantum-QSAR. Another thing that got me (and a bunch of other chemists) excited was the fact that this year the Nobel Prize in Chemistry went to people working in old fashioned synthetic chemistry, so to speak. Recently a long list of researchers working on the field of BIO-chemistry were awarded the prestigious prize, which comes to no surprise since the development of the Human Genome Project has, and will continue to have, a huge impact in biotechnology. Be that as it may, good for Heck, Suzuki and Negishi and the Pd-catalyzed-carbon-carbon-bond-forming-reactions!

About my initial remark: For reasons I don’t know (I wont subscribe to any of the existing urban-legend-level hypothesis) there is no Nobel Prize in Mathematics, although a lot of mathematicians have been awarded the Nobel Prize in Economical Sciences. For mathematicians the Fields Medal would be the equivalent of a Nobel Prize. However, the Fields Medal is only awarded every four years. Four years ago, this captivating character named Grigori “Grisha” Perelman was awarded the Fields Medal for solving what the Clay Institute in Massachusetts deemed one of the problems of the millennium: The Poincare Conjecture. What is so noteworthy is that Grisha (diminutive for Grigori in Russian) rejected the medal as well as the million dollars awarded by the Clay Institute for solving it. He also rejected a position at Princeton University. His lack of faith in any institution was also reflected in his work, since he did not publish his solution to Poincare’s conjecture in any peer reviewed journal but instead uploaded it on-line and alerted some notorious mathematicians he had worked with in the past about it. Secluded in his St. Petersburg apartment, this remarkable fourty year old, Rasputin-looking-genius, mathematician keeps rejecting not only all fame, money and glory but human contact altogether. It is said that at some point Sir Isaac Newton did the same thing. I guess great minds do think alike.

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