Supercomputers open up new horizons, offering the possibility of discovering new ways to understand life’s complexity
Their very names sound like dinosaurs. Teracomputers. Petacomputers. These are, in fact, the dinosaurs of the digital world—monstrous, hungry and powerful. But unlike the extinct...
Oct, 01, 2006
Epistasis explored
When people work together, some individuals may hinder team performance—essentially masking the abilities of other members—while others may boost the group’s performance beyond the...
Sep, 01, 2011
A pair of challenges increasingly threaten the success of bioinformatics research: convincing biologists to share their data and convincing computational colleagues to share their code. Many of us...
Jul, 01, 2006
How researchers are combining disparate data types and simulating systems that contain many different moving parts
13 years ago Markus Covert, PhD, read a New York Times article that changed his life. The article quoted a prominent microbiologist who suggested that the ultimate test of one’s...
Feb, 16, 2013
When you step on the gas pedal, you expect acceleration (and lots of it). Stomp on the brake to come safely to a stop in the rain. Finger the power-assisted steering wheel and the car obeys. Make a...
Oct, 01, 2009
Using molecular dynamics (MD) software, scientists can simulate molecular movement to study biological phenomena that currently cannot be observed experimentally.
But the value of MD...
Jul, 01, 2009
AMOEBA's polarizable force field now integrated with OpenMM
Many have long hoped that molecular dynamics calculations—the computation of how molecules move and interact with other molecules—would revolutionize the world of synthetic chemistry,...
Sep, 01, 2011
OpenMM provides a common interface for doing MD simulations on GPUs
Over the last three years, the lab of Vijay Pande, PhD, at Stanford University has optimized their molecular dynamics (MD) algorithms to take advantage of the fast computing that’s possible...
Jul, 01, 2008
A debate
Say you are performing biomolecular investigations that are extremely compute intensive. You have a finite amount of money and time. You could get (1) a supercomputer (fast custom CPUs and high-speed...
Oct, 01, 2009
Computing airflow dynamics
We can’t see them, but tiny particles—dust, pollen, microbes, and the like—swirl around us in complicated, turbulent pathways. New numerical simulations suggest that, at least in...
Jun, 01, 2010