Department of Chemistry

 Yu-Ming Mindy Huang, a UCR chemistry graduate student in the group of Prof. Chia-en Chang, has won the NVIDIA GPU Poster Competition in the Fall 2013 ACS. Mindy's poster was among the top 5 posters selected for the competition during the ACS meeting. Her poster "Pathways and mechanism of drugs binding to HIV-1 protease." won the prize after interviewing by a collection of judges during the poster session. She was awarded a $3000 dollars NVIDIA Tesla K20 GPU.

The NVIDIA GPU Award for Best GPU Poster rewards those researchers who have demonstrated outstanding computational chemistry research carried-out using a GPU, whether programming new GPU-accelerated algorithm or performing simulations with a GPU-accelerated software application. The award is a part of the Computers in Chemistry (COMP) technical program. The award is open to all levels of researchers and is not limited to only graduate students. 

The work presented in Mindy's poster focuses on multi-step, ligand-protein association processes by computer simulations. The work studies HIV-1 protease and its inhibitors, XK263 and ritonavir to reveal their binding kinetics and mechanisms to their target protein using both Brownian dynamics simulations and molecular dynamics simulations accelerated by the GPU machine. The results show a stepwise switch of hydrogen bond network and conformational arrangement, which determine binding kinetics. This work demonstrates general rules about the drug-protein association mechanisms.

http://web2011.acscomp.org/comp-news/nvidiaposterawardwinnerindianapolisfall2013