"HFE determines solubility and allows accurate prediction of a compound's path in a complex environment," says author Maxim Fedorov of the Max Planck Institute for Mathematics in the Sciences. "For example, in passive transport, you want to know that the compound will cross a lipid layer into the aqueous environment inside a cell rather than moving back into the surrounding aqueous environment."
Unfortunately, HFE is not measured easily or quickly, so it is available for only about a thousand of the 20 million known organic compounds. Standard prediction methods are inaccurate. The new model used a database of about 50 known HFE values to build a theoretical model using computational hydration thermodynamics and chemo-informatic techniques. "Our predictions are accurate and very cheap computationally, requiring only 10 to 20 seconds on a PC," says Fedorov.
The ultimate goal is to predict the movement of a compound in a complex environment and to screen large databases of candidate compounds for desirable characteristics. In addition to the pharmaceutical applications, Fedorov sees potential application in modeling the environmental flow of agricultural chemicals or industrial pollutants.
The article, "Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model" by David S. Palmer, Volodymyr P. Sergiievskyi, Frank Jensen, and Maxim V. Fedorov will be published in July in the Journal of Chemical Physics. See: http://jcp.aip.org/
ABOUT THE JOURNAL OF CHEMICAL PHYSICS
The Journal of Chemical Physics publishes concise and definitive reports of significant research in methods and applications of chemical physics. Innovative research in traditional areas of chemical physics such as spectroscopy, kinetics, statistical mechanics, and quantum mechanics continue to be areas of interest to readers of JCP. In addition, newer areas such as polymers, materials, surfaces/interfaces, information theory, and systems of biological relevance are of increasing importance. Routine applications of chemical physics techniques may not be appropriate for JCP. Content is published online daily, collected into four monthly online and printed issues (48 issues per year); the journal is published by the American Institute of Physics. See: http://jcp.aip.org/
The American Institute of Physics is a federation of 10 physical science societies representing more than 135,000 scientists, engineers, and educators and is one of the world's largest publishers of scientific information in the physical sciences. Offering partnership solutions for scientific societies and for similar organizations in science and engineering, AIP is a leader in the field of electronic publishing of scholarly journals. AIP publishes 12 journals (some of which are the most highly cited in their respective fields), two magazines, including its flagship publication Physics Today; and the AIP Conference Proceedings series. Its online publishing platform Scitation hosts nearly two million articles from more than 185 scholarly journals and other publications of 28 learned society publishers.
Jason Socrates Bardi | EurekAlert!
Sharpening the X-ray view of the nanocosm
23.03.2018 | Changchun Institute of Optics, Fine Mechanics and Physics
Drug or duplicate?
23.03.2018 | Fraunhofer-Institut für Angewandte Festkörperphysik IAF
Satellites in near-Earth orbit are at risk due to the steady increase in space debris. But their mission in the areas of telecommunications, navigation or weather forecasts is essential for society. Fraunhofer FHR therefore develops radar-based systems which allow the detection, tracking and cataloging of even the smallest particles of debris. Satellite operators who have access to our data are in a better position to plan evasive maneuvers and prevent destructive collisions. From April, 25-29 2018, Fraunhofer FHR and its partners will exhibit the complementary radar systems TIRA and GESTRA as well as the latest radar techniques for space observation across three stands at the ILA Berlin.
The "traffic situation" in space is very tense: the Earth is currently being orbited not only by countless satellites but also by a large volume of space...
An international team of researchers has discovered a new anti-cancer protein. The protein, called LHPP, prevents the uncontrolled proliferation of cancer cells in the liver. The researchers led by Prof. Michael N. Hall from the Biozentrum, University of Basel, report in “Nature” that LHPP can also serve as a biomarker for the diagnosis and prognosis of liver cancer.
The incidence of liver cancer, also known as hepatocellular carcinoma, is steadily increasing. In the last twenty years, the number of cases has almost doubled...
In just a few weeks from now, the Chinese space station Tiangong-1 will re-enter the Earth's atmosphere where it will to a large extent burn up. It is possible that some debris will reach the Earth's surface. Tiangong-1 is orbiting the Earth uncontrolled at a speed of approx. 29,000 km/h.Currently the prognosis relating to the time of impact currently lies within a window of several days. The scientists at Fraunhofer FHR have already been monitoring Tiangong-1 for a number of weeks with their TIRA system, one of the most powerful space observation radars in the world, with a view to supporting the German Space Situational Awareness Center and the ESA with their re-entry forecasts.
Following the loss of radio contact with Tiangong-1 in 2016 and due to the low orbital height, it is now inevitable that the Chinese space station will...
Fraunhofer Institute for Organic Electronics, Electron Beam and Plasma Technology FEP, provider of research and development services for OLED lighting solutions, announces the founding of the “OLED Licht Forum” and presents latest OLED design and lighting solutions during light+building, from March 18th – 23rd, 2018 in Frankfurt a.M./Germany, at booth no. F91 in Hall 4.0.
They are united in their passion for OLED (organic light emitting diodes) lighting with all of its unique facets and application possibilities. Thus experts in...
A new scenario seeking to explain how Mars' putative oceans came and went over the last 4 billion years implies that the oceans formed several hundred million...
23.03.2018 | Event News
19.03.2018 | Event News
16.03.2018 | Event News
23.03.2018 | Materials Sciences
23.03.2018 | Agricultural and Forestry Science
23.03.2018 | Physics and Astronomy