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Welcome to the COMP Division's site. If this is your first visit, please take some time to read about the Division and the programs that we support. If you have suggestions for new content for the site or programs that you would like to see at our National meetings, feel free to write to us.

The Division serves a diverse membership and applies the latest innovations in theoretical chemistry to the experimental, physical, and biological sciences. Our members actively support education, outreach, professional development, and career growth. In addition, we utilize a variety of venues and tools to present, discuss, and publish the latest trends and results from computational scientists in all areas of research. If you are not a member, please join us! 

For news and information before year 2011, Click Here.


The COMP News

  • The Chemical Computing Group Excellence Award for Graduate Students Winners for San Francisco (Fall 2014) The COMP Division is excited to announce the Chemical Computing Group Excellence Award for Graduate Students winners for the San Francisco ACS meeting (fall 2014). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, August 12, 2014 from 6pm to 8pm at a location to be determined. Why Pucker, Sugar? Computational Chemistry Investigations into Carbohydrate Ring Distortion for Enzymatic ActionHeather B Mayes,1,2 Linda J Broadbelt,1 and Gregg T Beckham2; 1. Department of Chemical and Biological Engineering, Northwestern University and 2. National Bioenergy Center, National Renewable Energy LaboratorySince the first crystal structure of a lysozyme was solved in the 1960s, researchers have noted that glycoside ...
    Posted Apr 7, 2014, 8:15 AM by Emilio Xavier Esposito
  • The OpenEye Outstanding Junior Faculty Award Winners for San Francisco (Fall 2014) The COMP Division is excited to announce the OpenEye Award winners for the San Francisco ACS meeting (fall 2014). Please visit the COMP award winners and the other excellent COMP posters at the COMP Poster Session on Tuesday, August 12, 2014 from 6pm to 8pm at a location to be determined. How the walls come crumbling down: Elucidating mechanisms of cellulose-active enzymes using molecular simulationGregg T Beckham, National Renewable Energy Laboratory, National Bioenergy Center, Golden, ColoradoCarbohydrates are the most diverse set of biomolecules found in nature, and they are of central importance to many aspects of cell biology including signaling, recognition, structure, and energy storage.1 As a result of their diversity and prevalence, a huge number ...
    Posted Apr 2, 2014, 12:44 PM by Emilio Xavier Esposito
  • Teach-Discover-Treat 2014 Challenge Submission Extension and Webpage We hope everyone is making great strides on their TDT challenges. We have been thinking about it and realized that you might need a bit more time to finish. And if you haven't started but wanted to participate, this is the time. Chances like these don't come around everyday.But how much longer are we going to give you? How about 5 more weeks? That's right. The new submission deadline is Monday, March 10, 2014. Please submit your challenge package(s) here: http://file.teach-discover-treat.org/submit/index.php . Winners will be announced Monday, April 14, 2014.Good luck and happy modeling!The TDT Steering Committee
    Posted Jan 31, 2014, 1:19 PM by Emilio Xavier Esposito
  • The Teach-Discover-Treat 2014 Competition is open! Teach-Discover-Treat (TDT) is excited to announce our 2014 Competition. We have four exciting challenges that focus on developing and disseminating computational workflows for drug discovery of neglected diseases with a premium on reproducibility. Three cash prizes - plus partial reimbursement of travel - will be awarded! Winners are required to present their work at the TDT Award symposium during the Fall 2014 ACS National Meeting in San Francisco, California.Create and submit computational workflows that inspire drug discovery activities using freely available software tools. Detailed information about the 2014 Competition can be found here: http://www.TDTproject.org/2014-competition.htmlSubmissions deadline is February 3, 2014.The TDT Steering CommitteeHanneke Jansen, Rommie Amaro, Jane Tseng, Wendy Cornell, Patrick ...
    Posted Nov 6, 2013, 3:58 AM by Emilio Xavier Esposito
  • COMP abstract submission for the Dallas ACS closes Tuesday, October 22, 2013 The COMP Programming Board would like to remind you that abstract submissions for the COMP technical program at the Dallas ACS meeting closes at 11pm Central Time on Tuesday, October 22, 2013. Authors can submit their abstract via http://abstracts.acs.org.Information about COMP events at the Dallas ACS Meeting (March 16-20, 2014) can be found at the following links:COMP Symposia at the Dallas ACS meetingMember Contributed Symposiahttp://web2011.acscomp.org/meetings/national-acs-programInvited Symposiahttp://web2011.acscomp.org/meetings/national-acs-program/dallas-2014COMP Awards at the Dallas ACS meetingNVIDIA GPU Awardhttp://web2011.acscomp.org/awards/nvidia-gpu-awardThe Chemical Computing Group Excellence Award for Graduate Studentshttp ...
    Posted Oct 16, 2013, 4:36 AM by Emilio Xavier Esposito
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