Catching molecular motion at just the right time

Researchers have devised a mathematically rich analytic approach to account for often-missing thermodynamic and molecular parameters in molecular dynamic simulations. The new approach returns atomistic-level data into the time frame of the macroscopic world.

"These are big molecules," she said.
"When you try to simulate a second's worth of information at the atomistic level, with all the details included, it might take one or two years for the computer to run the simulation, and you'd still have errors due to numerical algorithms," he said.
"We were able to show that if you run your simulation with less detail, we can correct for these factors, and you'll produce the correct motion -- the dynamics -- of the real system," Guenza said.
"Parameters can be varied for different systems, depending on the molecule size, density and temperature," Lyubimov said.

Catching molecular motion at just the right time

University of Oregon researchers have devised a mathematically rich analytic approach to account for often-missing thermodynamic and molecular parameters in molecular dynamic simulations.

Wed 21 Sep 11 from Phys.org

Catching molecular motion at just the right time, Wed 21 Sep 11 from e! Science News

Catching molecular motion at just the right time, Wed 21 Sep 11 from Labspaces.net

Catching molecular motion at just the right time, Wed 21 Sep 11 from Eurekalert

Mathematical Analysis to Recover Lost Information in Molecular Simulations

By Cameron Chai Researchers at the National Science Foundation at the University of Oregon have discovered an analytical approach to recover missing atomistic information such as thermodynamic ...

Mon 26 Sep 11 from AZoNano

Catching molecular motion at just the right time: Theorists overcome loss of entropy and friction in computational simulations

Researchers have devised a mathematically rich analytic approach to account for often-missing thermodynamic and molecular parameters in molecular dynamic simulations. The new approach returns ...

Wed 21 Sep 11 from ScienceDaily

  • Pages: 1

Total number of sources: 6

Bookmark

Bookmark and Share