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Ross Walker Wins Outstanding Junior Faculty Award

Hewlett-Packard/American Chemical Society Award Given for Computational Chemistry

Published 03/30/2011

Ross C. Walker, San Diego Supercomputer Center.

Ross C. Walker, an assistant research professor with the San Diego Supercomputer Center (SDSC) at UC San Diego, has been named a recipient of the 2011 Outstanding Junior Faculty Awards presented by Hewlett-Packard and the American Chemical Society's division of Computers in Chemistry (COMP).

Walker, who also is an adjunct assistant professor in UC San Diego's Department of Chemistry and Biochemistry as well as an NVIDIA CUDA Fellow, was recognized for his work on acceleration of molecular dynamics simulations using graphics processing units (GPUs). Walker's work, released as part of the AMBER software, a widely used package of molecular simulation programs is transforming the way in which hundreds of computational scientists approach their simulation work bringing supercomputer performance to the desktop. Walker was presented with the award on March 29, 2011 at the American Chemical Society's National Meeting in Anaheim, Calif.

"We are proud of Ross' scientific and technical achievements in computational chemistry, especially his outstanding recent work porting AMBER kernels to GPUs," said Michael Norman, SDSC's director. "This recognition by HP/ACM is well deserved."

Walker, a native of the United Kingdom, joined SDSC in March 2006, after working at The Scripps Research Institute as a research associate in the lab of David Case. Walker's current research is in the area of developing new molecular dynamics algorithms. Specifically, Walker and his team are studying protein reactivity and reaction pathways, with the goal of furthering the understanding of such complex processes in order to aid the development of new drugs for treatment of various diseases such as influenza, and to improve current biofuel technologies.

"One of the biggest problems facing scientists running simulations of systems of biological interest is the difficulties faced in obtaining access to supercomputers for extended periods of time," said Walker. "GPUs offer the potential for supercomputing performance on the average desktop, giving researchers the ability to test multiple hypotheses in real time. The work we are doing in the Walker Molecular Dynamics Lab at SDSC to develop GPU accelerated software promises to transform the way in which scientists approach applying molecular dynamics techniques to the understanding of enzymatic pathways, and ultimately the design of new drugs and biological catalysts."

Walker attended Imperial College of Science, Technology and Medicine, in London, UK, first as an undergraduate in Chemistry from 1996-2000 and then as a graduate student receiving his PhD in 2003 after completing his thesis on "The Development of a QM/MM Based Linear Response Method and its Application to Proteins."

The ACS COMP HP Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The awards are designed to assist new faculty members in gaining visibility within the COMP community. Special consideration is given to assistant professors presenting work in the area of algorithm and methods development. Postdoctoral researchers in transition to faculty appointments may also be considered. More information on awards offered by the ACS COMP division can be found online.

About SDSC
As an organized research unit of UC San Diego, SDSC is a national leader in creating and providing cyberinfrastructure for data-intensive research, and celebrated its 25th anniversary in late 2010 as one of the National Science Foundation's first supercomputer centers. Cyberinfrastructure refers to an accessible and integrated network of computer-based resources and expertise, focused on accelerating scientific inquiry and discovery. SDSC is a founding member of TeraGrid, the nation's largest open-access scientific discovery infrastructure.

Media Contacts:
Jan Zverina, SDSC Communications
858 534-5111 or

Warren R. Froelich, SDSC Communications
858 822-3622 or

Related Links

San Diego Supercomputer Center:
Walker Molecular Dynamics Lab:
UC San Diego:
American Chemical Society: