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Latest Molecular dynamics Stories

2014-06-18 09:46:56

Berkeley Lab 2D Electronic-Vibrational Spectroscopy Technique Provides Unprecedented Look into Photochemical Reactions From allowing our eyes to see, to enabling green plants to harvest energy from the sun, photochemical reactions – reactions triggered by light – are both ubiquitous and critical to nature. Photochemical reactions also play essential roles in high technology, from the creation of new nanomaterials to the development of more efficient solar energy systems. Using...

2014-04-07 16:12:11

A combined computational and experimental study of self-assembled silver-based structures known as superlattices has revealed an unusual and unexpected behavior: arrays of gear-like molecular-scale machines that rotate in unison when pressure is applied to them. Computational and experimental studies show that the superlattice structures, which are self-assembled from smaller clusters of silver nanoparticles and organic protecting molecules, form in layers with the hydrogen bonds between...

2013-12-18 11:38:03

If scientists can control cellular functions such as movement and development, they can cripple cells and pathogens that are causing disease in the body. Supported by National Institutes of Health grants, researchers at Oak Ridge National Laboratory (ORNL), the University of Tennessee (UT), and the UT–ORNL Joint Institute for Computational Sciences (JICS) discovered a molecular “switch” in a receptor that controls cell behavior using detailed molecular dynamics simulations on a...

2013-06-13 23:24:53

Cost effective, reliable, and power-efficient turnkey solution. (PRWEB) June 13, 2013 Silicon Mechanics, Inc. announces that it has launched a partnership with Acellera to assemble the MetroCubo hardware-software appliance for running Acellera´s ACEMD bio-molecular simulation software. The partnership with UK-based Acellera is part of Silicon Mechanics´ growing expertise in providing appliance design and development services. Conceived from the ground up as an optimized molecular...

2013-03-14 17:52:46

RUB researchers give floppy molecule a structure through solvent effects How you get the chameleon of the molecules to settle on a particular "look" has been discovered by RUB chemists led by Professor Dominik Marx. The molecule CH5+ is normally not to be described by a single rigid structure, but is dynamically flexible. By means of computer simulations, the team from the Centre for Theoretical Chemistry showed that CH5+ takes on a particular structure once you attach hydrogen molecules....

2012-09-19 15:19:49

A new model provides an alternative description of atomic level gold bonding A study on how gold atoms bond to other atoms using a model that takes into account bonds direction has been carried out by physicist Marie Backman from the University of Helsinki, Finland, and colleagues. These findings, which are about to be published in EPJ B, are a first step toward better understanding how gold binds to other materials through strong, so-called covalent, bonds. What scientists need is an...

Study Properties Of Smallest Water Droplets Known
2012-08-16 10:48:49

Brett Smith for redOrbit.com - Your Universe Online Using computer modeling, researchers at the University of California, San Diego and Emory University have revealed new details surrounding hexamer structures that are considered to be the smallest droplets of water. "Ours are the first simulations that use an accurate, full-dimensional representation of the molecular interactions and exact inclusion of nuclear quantum effects through state-of-the-art computational approaches,”...

2012-01-24 11:02:03

By using a novel technique to better understand mineral growth and dissolution, researchers at the Department of Energy's Oak Ridge National Laboratory are improving predictions of mineral reactions and laying the groundwork for applications ranging from keeping oil pipes clear to sequestering radium. The mineral barite was examined to understand mineral growth and dissolution generally, but also because it is the dominant scale-forming mineral that precipitates in oil pipelines and...

2011-09-21 14:14:42

University of Oregon theorists overcome loss of entropy and friction in computational simulations University of Oregon researchers have devised a mathematically rich analytic approach to account for often-missing thermodynamic and molecular parameters in molecular dynamic simulations. The new approach, which returns atomistic-level data into the time frame of the macroscopic world, is detailed in a paper appearing online ahead of regular publication in the journal Physical Review E. The...

2010-12-09 18:33:48

Heinz accesses Ohio Supercomputer Center to study organic-inorganic bonding A University of Akron researcher is leveraging advanced modeling and simulation techniques to more precisely understand how organic materials bond to inorganic materials, a natural phenomenon that if harnessed, could lead to the design of composite materials and devices for such applications as bone replacement, sensing systems, efficient energy generation and treatment of diseases. Hendrik Heinz, Ph.D., an assistant...


Word of the Day
grass-comber
  • A landsman who is making his first voyage at sea; a novice who enters naval service from rural life.
According to the OED, a grass-comber is also 'a sailor's term for one who has been a farm-labourer.'