Recent COMP News

ACS COMP award winners for Spring 2018 meeting

posted Nov 27, 2017, 9:47 AM by Katrina Lexa

We received many excellent submissions and are thrilled to announce the winners of the ACS COMP awards for the Spring 2018 meeting in New Orleans!

The OpenEye Outstanding Junior Faculty Award in Computational Chemistry

  1. Heather Kulik,, Massachusetts Institute of Technology, Chemical Engineering, Strategies and Software for Accelerating Inorganic Molecular Design

  2. Daniel Lambrecht,, University of Pittsburgh, Department of Chemistry, Constructing Optimal Structure-Function Relations Directly from First Principles

  3. Eric May,, University of Connecticut, Molecular and Cell Biology, Curvature Based Lipid Segregation and Stability Modulation in Bilayers Containing Cardiolipin and Monolysocardiolipin

  4. Adam Willard,, Massachusetts Institute of Technology, Chemistry, Simulating Nanoscale Energy and Charge Transport in  Soft Molecular Semiconductors

The Wiley Computers in Chemistry Outstanding Postdoc Award

  1. Farnaz Alipour Shakib,, University of Rochester, Chemistry, Nuclear Quantum Effects successfully incorporated into Nonadiabatic Molecular Dynamics Simulations via Ring Polymer Surface Hopping (Pengfei (Frank) Huo, advisor)

  2. Feizhi Ding,, California Institute of Technology, Division of Chemistry and Chemical Engineering, Embedded Mean-Field Theory for High-Efficiency Electronic Structure (Thomas F. Miller III, advisor)

The Chemical Computing Group Excellence Award for Graduate Students

  1. Stephanie Hare,, University of California Davis, Chemistry, A Pummerer-Like Rearrangement: Effects of Solvent on a Post-Transition State Bifurcation (Dean J. Tantillo, advisor)

  2. John Karnes,, University of California, Santa Cruz, Chemistry and Biochemistry, Mixing oil and water: The thermodynamics and mechanism of water transferring into oil (Ilan Benjamin, advisor)

  3. Michiel Niesen,, California Institute of Technology, Chemistry & Chemical Engineering, Forces on nascent polypeptides during membrane insertion and translocation via the Sec translocon (Thomas F. Miller III, advisor)

  4. Alice Walker,, University of North Texas, Chemistry, Unfolding pathways of hen egg white lysozyme in ethanol; insights from IMS-MS and molecular dynamics (G. Andres Cisneros, advisor)

  5. Tzuhsiung Yang,, University of Wisconsin-Madison, Chemistry, Enabling and accelerating Hessian calculations with numerical nuclear second derivatives on computing grid (John F. Berry, advisor)

Attend the COMP oral and poster sessions to learn more about their exciting research. 

Congratulations all! 

ACS COMP Awards for NOLA

posted Aug 28, 2017, 3:58 AM by Carlos Simmerling   [ updated Aug 28, 2017, 4:02 AM ]

Dear ACS COMP Members:

On behalf of the Division of Computers in Chemistry (COMP) of the American Chemical Society, we invite nominations for the awards for the Spring 2018 National American Chemical Society Meeting (March 18-22 New Orleans, LA). 

Please note most of the awards have a October 2nd deadline.

To find out more information about all COMP awards please visit our website

CCG-sponsored award for grad students:

Wiley-sponsored award for postdocs:

Openeye-sponsored outstanding junior faculty award

Nvidia-sponsored GPU computing award

COMP also provides a select number of undergraduate poster awards at the meeting. No special application is needed other than the normal abstract submission to the ACS MAPS system.

Application materials for many of these awards are due October 2nd!

Please contact Carlos Simmerling if you have any questions.

Prof. Carlos Simmerling
Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
carlos.simmerling at

2017 COMP Election Results

posted Aug 21, 2017, 5:36 PM by Ed Sherer

The Computers in Chemistry Division would like to congratulate the members elected to the following positions. We thank all volunteers for running and look forward to working with you this year to find other areas of impact/outreach.

2018 Chair-Elect, 2019 Chair: Michelle Hall
Secretary: Katrina Lexa
Councilor: Chris Cramer
Alt-Councilor: Terry Stouch

On-site Technical Program PDFs - Washington, DC

posted Aug 18, 2017, 4:30 PM by Lee Woodcock

Hello All, 

I have pulled and uploaded a PDF of the On-site Technical Program. Additionally, 
I have pulled the program information for a handful of divisions that have logical 
overlap with ACS COMP. 

H. Lee Woodcock
ACS COMP Program Chair 

Fall 2017 Mentor Lunch

posted Jul 31, 2017, 9:00 AM by Katrina Lexa

Going to ACS DC this Fall? If you are a postdoc or graduate student in computational chemistry, make sure you register for our traditional COMP mentor lunch!

Happening on Wednesday, August 23rd, senior members of ACS COMP will be on hand to answer all your questions about development and careers within industry and academia over lunch.

Spots are limited and they are first come, first serve, so sign up soon on our EventBrite page:

COMP Divison Election 2017 & National Meeting Question

posted Jul 20, 2017, 6:33 AM by Ed Sherer   [ updated Jul 24, 2017, 9:39 AM ]

This year's election will be for the Chair of 2019, the Secretary, and a Councilor/Alternate Councilor. The ballot goes out via the official ACS email list for eligible members of the Division and will arrive via Survey Monkey. The election will begin on Friday July 21, and end on Friday August 18.  Biographies and Chair statements are available by following the PDF link below.

COMP Newsletter Spring 2017

posted Mar 29, 2017, 12:00 AM by Yi-shu Tu   [ updated Mar 29, 2017, 12:37 AM by Bo-Han Su ]

We've released our Spring 2017 newsletter. Read about the current COMP Awards recipients, our  undergraduate workshop, all the COMP programming at the Spring ACS, and more. Please see the attached PDF for all the latest updates!
COMP Newsletter Spring 2017

On-site Technical Program PDFs - San Francisco

posted Mar 24, 2017, 10:18 AM by Lee Woodcock

Hello All, 

I have pulled and uploaded a PDF of the On-site Technical Program. Additionally, 
I have pulled the program information for a handful of divisions that have logical 
overlap with ACS COMP. 

H. Lee Woodcock
ACS COMP Program Chair

Spring 2017 Mentor Lunch

posted Mar 22, 2017, 1:33 PM by Katrina Lexa   [ updated Mar 22, 2017, 1:35 PM ]

Sign up for our traditional ACS COMP mentor lunch!

If you are a postdoc or grad student attending this Spring ACS meeting in San Francisco,
come to lunch Wednesday April 5th with our COMP mentors. D
iscuss personal growth as well as development advice and career opportunities. Spots are limited and first-come, first-serve. Sign up at

Women in COMP breakfast for postdocs at Spring ACS

posted Mar 14, 2017, 5:59 PM by Katrina Lexa

Are you a female post-doc attending the Spring ACS 2017 in San Francisco? COMP is offering a fantastic mentoring opportunity over breakfast Tuesday morning. Meet rockstar female COMP chemists, including Laura Gagliardi, Emily Carter, Anastassia Alexandrova, Nuria López, and Zoe Cournia, and use this opportunity to ask your burning questions about having a COMP career.
See attached flyer and apply to Giulia Palermo (gpalermo -at- ucsd -dot- edu) for this unique opportunity.

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