Latest computational chemistry Stories

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,”...

2012-05-19 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...

Word of the Day
  • A fool; a simpleton: a term of abuse common in Ireland and to a less extent in the Gaelic-speaking parts of Scotland.
This word is partly Irish in origin.