... , resulting in a helical, screw-type motion through the nanotube," Aluru said.
Using molecular dynamics simulations, Aluru and graduate student Sony Joseph examined the physical mechanism behind ...
... in more uncertainty in the simulation predictions than scientists would like.
"Molecular dynamics simulations have been around for a long time," said Arthur Voter of the Theoretical Division at Los ...
... combat HIV, was discovered in McCammon's lab.
"The treatment of receptor flexibility with molecular dynamics simulations played a critical role in understanding the mechanism of action for this new ...
... to electromagnetic radiation, which propagates out of the material where it can be measured.
Most molecular dynamics simulations of shock waves connect to experiments through electronic properties, ...
... ice.
Through first-principle molecular dynamics simulations, Lawrence Livermore National Laboratory ... led by Eric Schwegler, found that ice melts as a molecular solid (similar to how ice melts in a cold ...
The deep interior of Neptune, Uranus and Earth may contain some solid ice. Through first-principle molecular dynamics simulations, Lawrence Livermore National Laboratory scientists, ...
... to make large-scale in silico [computer-based] approaches feasible, such as molecular dynamics simulations of the effects of many different mutations on the Brownian motion of the protein atoms, or ...
... what conditions are needed for the two elements to mix.
Using first-principle molecular dynamics simulations, Miguel Morales, a DOE Stewardship Science graduate fellow from David Ceperley's group at ...
... and Theodor Ackbarow describe a model of the protein's performance, based on molecular dynamics simulations. With their model they tested the strength and robustness of four different combinations of ...
... water molecule starts to move around very fast."
In the molecular dynamic simulations using the Lab's BlueGene L supercomputer, Wu and colleagues Larry Fried, Lin Yang, Nir Goldman ...
... ," were published today in Physical Review Letters.
Keblinski and Garde used extensive molecular dynamics simulations to measure the heat flow between a variety of solid surfaces and water. They ...
... the National Academy of Sciences, and posted on the journal's Web site.
"Using molecular dynamics simulations and new visualization software, we can examine and compare different signaling pathways ...
... that greater forces were required to move the tip in the transverse direction. Using molecular dynamics simulations, collaborators Erio Tosatti and Xiaohua Zhang at the International Centre for ...
... SHOCK WAVES CAUSE MATERIALS TO FAIL Physicists use SPaSM computer code to conduct multibillion-atom molecular dynamics simulations of materials as extreme shock-wave stresses break ...
