Computer Simulation Studies of Structure, Dynamics, and Interactions of Proteins

In this research we are using computational methods to simulate protein and drug molecules, with the goal of understanding the molecular basis of certain cellular functions such as metabolism, movement, signal recognition, reproduction, and differentiation. Understanding these functions is crucial in the development of pharmaceuticals. To develop new drugs, scientists must comprehend how a particular substance alters the dynamic behavior of a protein at a molecular level. Our project focuses on the use of computational methods to simulate the molecular dynamics of proteins at small timescales.

The UNC Computational Structural Biology group includes researchers in the departments of Biochemistry and Computer Science and in the School of Pharmacy. We are now experimenting with the use of Intel-based computers for solving large computational problems in biochemistry such as molecular dynamics simulations, which have historically been done on high-end parallel computers. In addition, we are working to visualize these complicated computations using 3D computer graphics. Intel-based PCs provided through the Technology for Education 2000 program are serving as a testbed to determine whether this work can be successfully accomplished on desktop machines. We hope through this work to move from the use of esoteric computer systems to the use of computers that are widely available throughout the international scientific community.

For additional information, please see the main UNC web page on Computational Structural Biology as well as the page on the Department of Computer Science's portion of the project.

Last content review: 19 July 2001
Content managed by: pubs@cs.unc.edu