Computers in Chemistry – 251st ACS Meeting

Computers in Chemistry – 251st ACS Meeting

Author: Elke Maase, Matteo Cavalleri, ChemViews

The 251st National Meeting of the American Chemical Society (ACS) took place last week in San Diego, CA, USA. Researchers from around the world met at the San Diego Convention Center to attend the more than 12,500 presentations, the vendor exhibition, career fair, workshops, discussions, poster sessions.

This year’s topic was “Computers in Chemistry”. Four plenary talks and the Kavli Lectures, for example, focused on the wide variety of applications for computers in science such as creating new proteins, improving drug discovery, and assessing alternative clean energy approaches.



The San Diego Convention Center.


View from the Convention Center.



Kavli Lectures

The Kavli Innovations in Chemistry Lecture was given by Professor Emily Carter, Princeton University, NJ, USA. In the lecture, she focused on the quantum mechanical computational methods to explore the viability of various alternative clean energy approaches, from solar, to biodiesel conversion, to the optimization of robust materials for fusion reactor walls. But Professor Carter also discussed the non-sustainability of our current energy landscapes and the cultural and political, alongside the technological shifts that need to happen to improve on the situation.

The Kavli Foundation Emerging Leader in Chemistry Lecture was given by Professor Rommie Amaro of UC San Diego. She discussed the progress in computing power available to today’s chemists, especially focusing on the rise of GPUs (Graphical Processing Units) for scientific computation, and the upcoming availability of exascale computing power on the horizon. She showed how these progresses allow computational scientists to explore the chemical nature of cells at unprecedented scales, using physics-based models.


Session “Lewis Base Catalyzed Asymmetric Transformations”

The organizer of this session, Dr. David Piotrowski, Pfizer, presented an excellent set-up for this emerging topic in organic chemistry. Professor Alan Spivey from the Imperial College, London, UK, presented in his talk the potential of Lewis-base catalysis for asymmetric acylation, sulfonylation, and phosphorylation processes. This powerful catalytic strategy is used for the preparation of a number of classes of useful synthetic intermediates. Spivey showed how these reactions can be performed with catalysts such as pyridine- or pyridine N-oxide derivatives.

Besides the academic view, exciting examples from industry were also presented. Tetrazoles are well known for their bioactivity but often show a very low permeability. Prodrugs like hemiaminal ester tetrazoles are used to circumvent this difficulty. Dr. Adam Kamlet (Pfizer) showed in his talk the impressive regio- and enantioselective synthesis of these compounds. By using a chiral 4-dimethylaminopyridine (DMAP) derivative as catalysts, a Lewis-base-catalyzed dynamic kinetic resolution could be performed on a kilogram scale.



Entrance to the exhibition.


At the Wiley booth.



Priestley Medal

Professor Mostafa El-Sayed, Georgia Institute of Technology, Atlanta, USA, has been awarded the Priestley Medal, which is the highest honor of the ACS, for “his pioneering research on nanomaterials and his years of service to the ACS”. The award was presented at the National Awards Banquet and Ceremony on Tuesday. Mostafa El-Sayed also gave the Priestley Medal Address there.

Elias J. Corey Award

One of the highlights in San Diego was the award session of the Elias J. Corey Award. This year, Professor Phil Baran, Scripps Research Institute, La Jolla, CA, USA, received this highly prestigious award for his outstanding original contribution to organic synthesis. The award is sponsored by the Pfizer Endowment Fund. In his talk “Studies in Natural Product Synthesis”, Phil Baran presented a feast of new reactions and methods, which are not only performed in an easy and reliable way, but often use low-priced starting materials.


Phil Baran giving his talk on    

Professor Phil Baran giving his talk on “Studies in Natural Product Synthesis”.


Professor Alan Spivey during his talk on the potential of Lewis-base catalysis.


Poster Awards for Undergraduate Research

The International Journal of Quantum Chemistry and the Journal of Computational Chemistry sponsored the excellent poster awards for undergraduate research in the program of the “Computers in Chemistry” (COMP) division. The top six posters were awarded.



Dr. Matteo Cavalleri, Wiley, and poster prize awardees.


Participants outside the San Diego Convention Center.


Flags outside the San Diego Convention Center.


► The 252nd ACS meeting will take place in Philadelphia, Pennsylvania, USA, in August 2016.


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