Computers in Chemistry

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!

Congrats to Rommie for wining the Presidents early career award!

President Obama Honors Outstanding Early-Career Scientists

2011 COMP Fall Newsletter

Denver Newsletter

2011 COMP Election
The election this year will be held electronically via a Survey Monkey ballot. This ballot will be sent to your ACS e-mail address. If you have blocked e-mail from ACS or from Survey Monkey, you will not see the ballot. If you are looking to vote and are a COMP member, but have not seen the ballot, please contact the Secretary.
Biographies for election candidates

See Link below for a copy of the proposed revisions to the COMP Bylaws:
Revised Draft of COMP Bylaws

"What’s in a Name?" article concerning Emilio Esposito's impact on COMP Programming.

"The ACS meeting in Boston is in full swing, with hundreds of technical sessions taking place. Glancing through the meeting program, you start to notice a few things about the session titles—some are functional, inviting, dull, puzzling, bizarre. It makes you wonder who comes up with the names for symposia anyway." Read More...

C&E News Article

2010 COMP Election Results

Chair-Elect: Jeffry Madura
Councilor: Emilio Esposito
Secretary: Ed Sherer

COMP's Technical Program for Boston ACS

The technical program for the Fall 2010 ACS Meeting in Boston can be found in the following pdfs:


A Note to our members

The COMP Division is greatly saddened by the news that Warren DeLano suddenly passed away at his home on Tuesday morning, November 3rd, 2009. His numerous contributions to computational chemistry, biophysics and biological sciences continue to drive science. His advocacy for freely available software and the Open Source movement, put into action with his Open Source molecular graphics program PyMOL, has been pioneering. PyMOL must be the most common graphics tool in the molecular graphics community, both in industry and academia. His brilliant mind and vibrant personality will be sorely missed. Our condolences go out to his family and friends.

The Delano family has created a website in memory of Warren; they ask everyone to post memories of Warren to the blog.

Celebrating Computational Biology: A Tribute to Frank Blaney

St. Catherine's College, Oxford
September 12 - September 15, 2010

This scientific meeting will be held to honour the work done by Frank Blaney, a well-known computational chemist who has worked for many years in the pharmaceutical industry. Within the world of molecular modelling, particularly in respect of drug discovery, Frank is an almost legendary figure who has done some very smart things. The intention of the organizers has been to assemble a world class group of scientists who will discuss their work at the forefront of efforts to apply computers in solving a broad range of problems in the biological sciences.

2010 Spring ACS National Meeting

The COMP symposia for the Spring 2010 ACS National Meeting (March 21st to 25th, 2010) in San Francisco are:

Advances in Conformational Sampling (Oral)
Drug Discovery (Oral)
Generalized Ensemble Simulation Methods (Oral)
Molecular Mechanics (Oral)
Molecular Pharmaceutics (Oral)
Quantum Chemistry (Oral)
Scripting & Programming (Oral)
Thomas Kuhn Paradigm Shift (Oral)
Chemical Computing Group Excellence Award (Poster)
Hewlett-Packard Scholar Awards (Poster)
Poster Session (Poster)

As you maybe aware, the ACS has retired OASYS and is now using PACS for abstract submission. To submit an abstract you will need to use your ACS ID at Abstract submission deadline is October 19th, 2009.

Please allow extra time to submit your abstract as this is a new system. Instructions on how to obtain an ACS ID are provided on the main page of the PACS website (

See you in San Francisco

Jeffry D. Madura & Emilio Xavier Esposito
Programming Chairs for the COMP Division

2011 ACS Award for Computers in Chemical and Pharmaceutical Research

We are very happy to announce that nominations are now open for the 2011 ACS Award for Computers in Chemical and Pharmaceutical Research! Please check out this link for information on the Award and nomination form:

The COMP Executive Committee considers this Award to be a very important instrument in recognizing outstanding achievements of scientists that belong to our community and we have taken explicit measures this year to ensure this Award will be presented in 2011.

New ACS Fellows

The COMP Division would like to congratulate the six members of our Division who have been selected for the first (2009) class of ACS Fellows. These members share a common set of accomplishments, namely true excellence in their contributions to the chemical enterprise coupled with distinctive service to ACS or to the broader world of chemistry. We thank them for their commitment and service.

Michelle M. Francl

Bryn Mawr College

Kendall N. Houk

University of California, Los Angeles

William L. Jorgensen

Yale University

Peter C. Jurs

Pennsylvania State University

David C. Spellmeyer


Gregory A. Voth

University of Utah

2009 ACS COMP Division Elections

The elections for open positions in the COMP executive committee have been concluded and the outcome is as follows:

Chair 2011: Kate Holloway
Councilor 2010-2012: Carlos Simmerling
Councilor 2010-2012: Peter Jurs
Alternate Councilor 2010-2012: Adrian Roitberg
Alternate Councilor 2010-2012: Rommie Amaro

We thank all the candidates for their willingness to run and serve the Division's membership. In that light we also want to gratefully acknowledge the other candidates who ran, Luke Achenie and Bill Swope.

The latest news from the Division includes:

ACS Meetings and News

News of Interest to our Members

Awards Announcements

Donations/Contributions/Funding for COMP can be sent via Paypal:

The views and opinions expressed in this page are strictly those of the Division of Computers in Chemistry. The contents of this page have not been reviewed or approved by the American Chemical Society. Please address all comments and other feedback to the the COMP Division.

This page was last modified 02:52:44, September 30, 2011