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Latest Molecular modelling Stories

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...

2013-04-08 12:21:21

OKOTOKS, AB, April 8, 2013 /PRNewswire/ - (TSX:MTL)  Mullen Group Ltd. ("Mullen Group" and/or the "Corporation") intends to release its 2013 First Quarter earnings results at approximately 5:00 p.m. (ET) on Wednesday, April 24, 2013, and has scheduled a conference call and webcast as follows: Date: April 25, 2013     Time: 11:00 a.m. ET     Conference Call Dial-in: 1-888-231-8191 (for participants in North America)  ...

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....

2012-11-29 13:01:21

By following a set of principles, scientists can produce protein molecules that previously did not exist in nature By following certain rules, scientists can prepare architectural plans for building ideal protein molecules not found in the real world. Based on these computer renditions, previously non-existent proteins can be produced from scratch in the lab. The principles to make this happen appear this month in Nature magazine. The lead authors are Dr. Nobuyasu Koga and Dr....

Hands-on Help For Learning The Secrets Of Molecules Provided By New Model
2012-08-24 11:27:17

For biology researchers, the complex world of molecular proteins — where tens of thousands of atoms can comprise a single protein — may be getting clearer with the help of a new soft, transparent, and squishy silicone model they can hold in their hands. Its advantage over traditional computer and solid models is that it is mostly transparent and easy to manipulate, which will help researchers more intuitively understand protein structures, positions, and interactions. The models...

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2011-02-23 10:07:15

A theoretical technique developed at the Department of Energy's Oak Ridge National Laboratory is bringing supercomputer simulations and experimental results closer together by identifying common "fingerprints." ORNL's Jeremy Smith collaborated on devising a method -- dynamical fingerprints --that reconciles the different signals between experiments and computer simulations to strengthen analyses of molecules in motion. The research will be published in the Proceedings of the National Academy...

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...

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2010-01-05 15:00:41

With the passage of a molecule through the labyrinth of a chemical system being so critical to catalysis and other important chemical processes, computer simulations are frequently used to model potential molecule/labyrinth interactions. In the past, such simulations have been expensive and time-consuming to carry out, but now researchers with the Lawrence Berkeley National Laboratory (Berkeley Lab) have developed a new algorithm that should make future simulations easier and faster to...

2009-11-04 10:08:44

A theoretical physicist at the National Institute of Standards and Technology (NIST) has developed a method for calculating the motions and forces of thousands of atoms simultaneously over a wider range of time scales than previously possible. The method overcomes a longstanding timing gap in modeling nanometer-scale materials and many other physical, chemical and biological systems at atomic and molecular levels. The new mathematical technique* can significantly improve modeling of...