This article describes computational challenges involved in the study of biomolecular complexes, and relates some of the authors’ early experiences using GPUs to accelerate computationally demanding biomolecular modeling and simulation tasks.  The article reviews a number of early successes in the application of GPUs to molecular modeling and touches on future challenges in this rapidly developing area of science and technology.  The article is written to be readable by a fairly general audience. (
Probing Biomolecular Machines with Graphics Processors. James C. Phillips, John E. Stone. Communications of the ACM 52(10):34-41, 2009.)