Emerging Technologies in Computational Chemistry

The COMP division holds an annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society Fall National Meeting every year. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. Schrödinger, Inc., sponsors a $2,500 prize for the best talk at the symposium.

The talks are evaluated at the meeting by a panel of experts based on the quality of the presentation and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. The talks must be original, not repeats of talks at other ACS symposia.

The competition is open to all.

The Rules (read carefully!):

  1. In order to participate, you must submit a regular short ACS abstract via the ACS MAPS system on the ACS web site.

  2. It is also required to upload a second, longer abstract in pdf format (~1000-word, possibly including an image) to the symposium organizer. The abstracts must clearly explain the new methodology or technology and why the author thinks that it will have an impact in the field of Computers in Chemistry. The long abstracts will be used to select presentations that will compete at the national meeting.

    • Long abstracts should be a single pdf file, with the presenting author's last (family) name as the start of the file name. The abstract should include title, all authors, the long abstract, and an optional figure.

    • Upload your abstract by clicking this link.

  3. We will also allow applicants to upload an optional 1-2 minute video abstract in which they briefly introduce and explain their work, possibly showing graphics, videos or other things that will help the judges to see the quality of the presentation that you would give at the symposium. While the video abstract is not required, applicants who submit the video will be given higher priority than those who do not.

    • You can use software on your computer to record and save a webcam video. Popular software includes Photo Booth for Mac OS X and Camera for Windows 8+. If you have another OS, you may need to look up how to record videos using your webcam by referencing your device manual or searching online. If you have a mobile device, you can record videos with your phone's camera. Make sure to check your video after recording and ensure that your voice is clear and loud. Make sure it is no longer than 2 minutes!

    • Upload your video by clicking this link.

  4. Applications for the Emerging Technologies Symposium that cannot be accepted for the competition will be considered for one of the other COMP sessions at the meeting.

TL;DR: submit a standard abstract to MAPS, upload a long abstract here, and optionally upload a video abstract here.

Applications for the ACS National Meeting must be uploaded prior to the MAPS deadline announced on the main ACS COMP Division page..

Send questions to:

Prof Carlos Simmerling

ACS Division of Computers in Chemistry

Professor, Department of Chemistry, Stony Brook University


Previous Symposium on Emerging Technologies Competition Winners (presenter in bold)

Fall 2017

Justin Smith, Olexandr Isayev, and Adrian E. Roitberg, Neural networks learning quantum chemistry: The rise of the machines

Fall 2016

Joshua Hartman and Gregory Beran, Fragment-based NMR Chemical Shift Prediction for Molecular Crystals: Higher Accuracy NMR Crystallography at Lower Computational Cost

Fall 2015

Denis Fourches, Next-Generation Technologies in Computational Chemistry

Fall 2014

Olexandr Isayev, Denis Fourches, Eugene N Muratov, Kevin Rasch, Stefano Curtarolo, Alexander Tropsha, Materials cartography: Navigating through chemical space using structural and electronic fingerprints

Fall 2013

Paul Zimmerman, Catching transition states by throwing ropes to stable intermediates

Fall 2012


Fall 2011

Matthias Rarey

Fall 2010

Howard Feldman (Chemical Computing Group, Inc.)

Fall 2009

Julien Michel

Fall 2008


Fall 2007



Chang-Guo Zhan (University of Kentucky), First-principles electronic structure approach for molecular structures, properties, and reactivity in solution: Towards chemical accuracy

Leslie V. Woodcock (University of Manchester Institute of Science and Technology)

Jeremy G. Vinter, Timothy J. Cheeseright, and Mark D. Mackey (Cresset BioMolecular Discovery), Peptide to non-peptide: A real breakthrough in virtual screening

Nitin Rathore and and Prof. Juan J. de Pablo (University of Wisconsin-Madison), Monte Carlo simulation of proteins through a random walk in energy space

Christopher E. Keefe

Meir Glick and Amiram Goldblum (Hebrew University of Jerusalem), A novel stochastic algorithm for structure predictions in proteins and for biomolecular interactions