Latest computational chemistry Stories

2012-05-19 00:15:35

For two molecules on blind date, new method predicts potential for attraction or repulsion Krzysztof Szalewicz, professor of physics and astronomy at the University of Delaware, and Rafal Podeszwa of the University of Silesia Institute of Chemistry in Poland have developed and validated a more accurate method for predicting the interaction energy of large molecules, such as biomolecules used to develop new drugs. The research is reported as a communication in the April 27 issue of the...

2012-02-14 11:12:40

MoleculaRnetworks is a PageRank for atoms The technology that Google uses to analyze trillions of Web pages is being brought to bear on the way molecules are shaped and organized. Aurora Clark, an associate professor of chemistry at Washington State University, has adapted Google's PageRank software to create moleculaRnetworks, which scientists can use to determine molecular shapes and chemical reactions without the expense, logistics and occasional danger of lab experiments. "What's...

2012-01-02 11:54:59

The binding of proteins to various substrates in a biological system is a basic but essential process to maintain the function of living things. The mechanisms underlying protein binding have been the focus of theoretical and experimental research for many years. Many mechanisms have been proposed and characterized, including "lock and key", "induced fit", "population shift" and "fly-casting". The recently discovered "fly-casting" mechanism allows a protein chain to unfold and extend to reach...

2011-08-01 12:06:10

Mathematical modeling to ensure that climate-friendly alternatives to fossil fuel do not harm health and environment Replacing gasoline and diesel with plant-based bio fuels is crucial to curb climate change. But there are several ways to transform crops to fuel, and some of the methods result in bio fuels that are harmful to health as well as nature. Now a study from the University of Copenhagen shows that it is possible to predict just how toxic the fuel will become without producing a...

Word of the Day
  • Licking.
  • Hence Running along or over a surface, as if in the act of licking; flowing over or along; lapping or bathing; softly bright; gleaming.
This word comes the Latin 'lambere,' to lick.