RESEARCH NEWS

$1.1 million grant awarded to model biological processes in atomic detail

16 August 2013



The US National Institutes of Health has awarded a $1.1 million grant to University of Texas at Austin chemist Ron Elber to expand modelling of ‘long-time’ biological processes down to the atomic level. Currently, such atomically detailed simulations can typically only be run in time ranges shorter than a millisecond. This is much shorter than many important biochemical processes, including protein conformation change and substrate binding.

Ron Elber, a professor of chemistry and biochemistry and director of the Institute for Computational Engineering and Sciences’ Center for Computational Life Sciences and Biology, explained that the simulations he is working on will model biological processes in atomic detail over wide ranges of time, from milliseconds to hours, allowing researchers to observe the fine details of movement in the time ranges they actually occur.

Elber has already modelled processes ranging from milliseconds to hours long by applying a technique he developed called Milestoning. Milestoning uses a selection of atomic conformations at representative times — these are the ‘milestones’ that give the method its name — and applies statistical and mechanistic theory to estimate the movement of atoms from one milestone to the next. The result is a simulation that shows atomic and global molecular movement over a period of defined time. The milestones and the atomic movements link them together, are split up and analysed on high-performance parallel processing computers at the Texas Advanced Computing Center, which can process many milestones and linking trajectories at one time.

The grant, which will be awarded over four years, will be used to support more student and senior scientists who will aid in continuing and expanding the research.

Related internet links

National Institutes of Health
University of Texas at Austin