Sentences with phrase «molecular systems simulations»

Using a combination of molecular systems simulations and physics, Vidvuds Ozolins, the lead scientist on the project, and his colleagues scrutinized the structure of sodium alanate in its pure form - reckoning that they might find a clue within its atomic substructure and bond chemistry.

Not exact matches

Researchers at the San Diego Supercomputer Center at the University of California, San Diego, have developed software that greatly expands the types of multi-scale QM / MM (mixed quantum and molecular mechanical) simulations of complex chemical systems that scientists can use to design new drugs, better chemicals, or improved enzymes for biofuels production.

Toward the rational design of RO membranes, we performed contrast - variation neutron scattering measurements and atomistic molecular dynamics (MD) simulations on polyamide / water systems with various water contents and deuteration ratios.

The simulations were density - functional theory - based molecular dynamics simulations run on a powerful computing system known as NWIce at EMSL.

The result is comprehensive molecular - level simulations that more accurately and realistically describe what is going on in non-stirred catalytic systems.

BCR covers such topics as molecular dynamics, genomics, proteomics, physics - based simulation, systems biology, and other research involving computational biology.