San Francisco (spring 2017)

ACS Award for Computers in Chemical and Pharmaceutical Research: Yvonne Martin

(Terry Stouch)

COMP Undergraduate Research Workshop

Maria Nagan (Adelphi University)

Undergraduate research plays a key role in the field of computers in chemistry and undergraduate involvement at the ACS National Meeting level is of increasing importance for the COMP Division. This symposium will provide an opportunity for selected undergraduates to present a short overview (2-3 minutes) of their research via an oral presentation which will be an introduction to their posters presented later during the meeting poster sessions. The short presentations will be accompanied by an overview of the COMP programming for the Spring meeting as well as a career panel of COMP members. For more information and to apply for this workshop, click here.

Computer-Aided Peptide Design

(Qiaolin Deng & Sookhee Ha)

Allosteric interactions and regulation of complex biomolecular systems: From proteins to cell signaling

(Gennady M. Verkhivker & Chia-en A. Chang)

Catalytic Materials from Molecular Insight

(Bin Liu & Karoliina Honkala)

Strong electron correlation and nonadiabatic dynamics

(A. Eugene DePrince, III & Gergely Gidofalvi & Edward G. Hohenstein)

State-of-the-Art Methods for Modeling Materials Chemistry

(Janesko, Benjamin & Keith, John A)

Data Science Challenges in Computational Chemistry

(Michael Feig & Carlos Simmerling & George Vacek)

Should I move my Computational Chemistry or Informatics tools to the Cloud?

(Essam Metwally & Veerabahu Shanmugasundaram & Jeff Blaney & Raul Alvarez)

ACS COMP Contributed Symposia:

(Melissa Landon, Y. Jane Tseng, Michael Feig, A. Eugene DePrince III, Christine Aikens, Daniel Sindhikara)

  • Drug Design
  • Molecular Mechanics
  • Quantum Mechanics
  • Material Science
  • Computational Studies of Water