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Latest computational chemistry Stories

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...

2011-03-21 03:00:00

OSLO, Norway, March 21, 2011 /PRNewswire/ -- CAMO Software AS today announced the appointment of Mr. Paal Braathen as chief executive officer (CEO), effective immediately. (Photo: http://www.newscom.com/cgi-bin/prnh/20110321/443630 ) Founded in 1984, CAMO Software is a pioneer and acknowledged leader in the growing field of multivariate data analysis (MVA) and design of experiments (DoE) software. The company has recently re-structured and strengthened the management group with...

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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...

2011-02-08 11:59:00

STEINEN, Germany, February 8, 2011 /PRNewswire/ -- The compactness of the Marvin Java Applet and it's capability to be launched in a separate resizable window, allows CWM Global Search on computers with small screens such as laptops, NetBooks or MacBooks. In addition, CWM Global Search links to "ChemAxon's chemicalize.org" data page to see results for a wide range of predicted structure properties and "ChemAxon's Chemicalize Search" which allows one to search chemicalized Websites (such...

2011-01-04 12:25:00

LONDON and BUDAPEST, Hungary, Jan. 4, 2011 /PRNewswire/ -- The IP Solutions business of Thomson Reuters®, the leader in intellectual property research and analysis solutions, and ChemAxon, the leader in cheminformatics software for the life sciences industry, today announced a strategic partnership whereby Thomson Reuters is providing its chemical IP Data Feeds - Markush Structures and patent data to users of ChemAxon's JChem chemical software platform. This search and...

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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2010-11-29 10:10:46

A myriad of methods for watching water molecules in motion advances critical understanding of biology, chemistry and climate science Water (H2O) is a unique molecule that holds amazing properties. Scientists have a good grasp of the structure and chemistry of individual molecules of water. But understanding how large numbers of these molecules move and interact--within bulk liquid water, or at the interface between water and air--is much more complicated. Theoretical chemist James Skinner, at...

2010-11-04 08:24:30

(Ivanhoe Newswire) -- In adults with seasonal influenza A virus infection, the combination of the drugs oseltamivir (tamiflu) and zanamivir (relenza) is less effective than oseltamivir monotherapy and not significantly more effective than zanamivir monotherapy. In the past few years oseltamivir and zanamivir have been key drugs for limiting the impact of seasonal influenza both in individuals (by reducing morbidity and mortality) and collectively (by slowing the virus' spread to buy time for...

2010-11-04 01:05:46

In adults with seasonal influenza A virus infection, the combination of the drugs oseltamivir (tamiflu) and zanamivir (relenza) is less effective than oseltamivir monotherapy and not significantly more effective than zanamivir monotherapy. This key finding comes from a randomized, placebo-controlled trial"” in adults presenting with influenza symptoms at general practices throughout France during the seasonal influenza epidemic in 2008-2009"” carried out by Catherine Leport from...

2010-11-02 12:01:00

TOKYO and BUDAPEST, Hungary, November 2, 2010 /PRNewswire/ -- Patcore Inc. and ChemAxon, a leading provider of cheminformatics software for the life sciences industry, announce the licensing of ChemAxon's JChem for the Japanese Consortium for Glycobiology and Glycotechnology Database (JCGGDB: http://jcggdb.jp/index_en.html ). Currently there is an ongoing project, called "Life Science Integrated Database Project" (LSDB : http://lifesciencedb.jp/?lng=en ), led by the Japanese government...


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