Chemistry
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Chemistry on computers? Nobel Prize goes to scientists who led the way - Los Angeles Times

Chemistry on computers? Nobel Prize goes to scientists who led the way - Los Angeles Times | Chemistry | Scoop.it
Chemistry on computers? Nobel Prize goes to scientists who led the way Los Angeles Times A University of Southern California professor and colleagues from Stanford and Harvard universities were awarded the Nobel Prize in Chemistry on Wednesday for...
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UNL project to train tribal students in chemistry - Lincoln Journal Star

UNL project to train tribal students in chemistry - Lincoln Journal Star | Chemistry | Scoop.it
UNL project to train tribal students in chemistry
Lincoln Journal Star
UNL chemist Mark Griep is spearheading the project, which seeks to develop chemistry courses at Nebraska Indian Community College.
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Israel's latest Nobel laureate in chemistry on understanding how enzymes work - JNS.org

Israel's latest Nobel laureate in chemistry on understanding how enzymes work - JNS.org | Chemistry | Scoop.it
Israel's latest Nobel laureate in chemistry on understanding how enzymes work JNS.org It could be that Israelis have a practical way of thinking and strong strategies for solving difficult problems, says Arieh Warshel, who earlier this month was...
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Neonicotinoids let virus thrive in bees | Chemistry World

Neonicotinoids let virus thrive in bees | Chemistry World | Chemistry | Scoop.it
Italian scientists find that pesticides suppress honeybees' immune systems letting diseases gain the upper hand (Neonicotinoids let virus thrive in bees | Chemistry World http://t.co/3yO0cFbhr9 RT...
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UT professor teaches chemistry lesson through annual show - WATE-TV

UT professor teaches chemistry lesson through annual show - WATE-TV | Chemistry | Scoop.it
UT professor teaches chemistry lesson through annual show
WATE-TV
KNOXVILLE (WATE) - Kids and adults were treated to a magic show and a lesson on chemistry Tuesday evening at the University of Tennessee.
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Eagles developing chemistry on offense - ReporterHerald.com

Eagles developing chemistry on offense - ReporterHerald.com | Chemistry | Scoop.it
Eagles developing chemistry on offense
ReporterHerald.com
Posted: 10/22/2013 07:27:19 PM MDT. Colorado Eagles forward Kyle Ostrow has the team's lone goal this season through two games.
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BASF brings chemistry (and fun) into classroom - Hannibal.net

BASF brings chemistry (and fun) into classroom - Hannibal.net | Chemistry | Scoop.it
BASF brings chemistry (and fun) into classroom
Hannibal.net
“We haven't gotten into chemistry yet, but we will at some point this year,” she said. “This just gives them an idea that this is really important; that people really do this.
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The Nobel Prize in Chemistry 2013 was awarded for multiscale models of complex chemical systems

The Nobel Prize in Chemistry 2013 was awarded for multiscale models of complex chemical systems | Chemistry | Scoop.it

The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems.

 

Chemistry and Biochemistry have developed very rapidly during the last 50 years. This applies to all parts of the fields, but the development of Biochemistry is perhaps the most striking one.  In the first half of these 50 years the determination of protein structure was perhaps the field 

where the largest efforts were spent and the largest progress was made.

 

The standard methods to analyse the structure of proteins are X-ray crystallography of crystals or analysing the spin–spin couplings obtained from NMR-spectroscopy. What is perhaps less well known is that in the computer programs that are used to analyse the diffraction pattern from an X-ray investigation or the spin-spin couplings obtained from a NMR experiment there is hidden a computer code that calculates the energy of the considered structure based on empirically and theoretically obtained potentials describing the interaction between the atoms in the system. The reason for this is that there is not enough experimental information to uniquely determine the structure of the studied system. This is just one of the aspects of how computers and theoretical models have become essential tools for the experimental chemist.


Today the focus of chemical research is much more on function than on structure. Chemists asks questions like “How does this happen?” rather than “What does this look like?”. Question about function are generally difficult to answer using experimental techniques. Isotope labelling and femtosecond spectroscopy can give clues, but rarely produce conclusive evidence for a given mechanism in systems with the complexity characterizing many catalytic chemical processes and almost all biochemical processes. This makes theoretical modelling an important tool as a complement to the experimental techniques. Chemical processes are characterized by a transition state, a configuration with the lowest possible (free) energy that links the product(s) with the reactant(s). This state is normally not experimentally accessible, but there are theoretical methods to search for such structures. Consequently theory is a necessary complement to experiment.


The work awarded this year´s Nobel Prize in Chemistry focuses on the development of methods using both classical and quantum mechanical theory and that are used to model large complex chemical systems and reactions. In the quantum chemical model the electrons and the atomic nuclei are the particles of interest. In the classical models atoms or group of atoms are the particles that are described. The classical models contain much fewer degrees of freedom and they are consequently evaluated much faster on a computer. Further more, the physics that is used to describe the classical particles is much simpler and this also contributes to speeding up the modelling on a computer. This year´s laureates have shown how to develop models that describe part of a system using first principle, quantum chemical models for a central part of the system and how to link this part to a surrounding, which is modelled using classical particles (atoms or group of atoms).


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FlexMonkey: Advection Swarm Chemistry with ActionScript Workers & Feathers UI

Here's an extension to my recent implementation of Hiroki Sayama's Swarm Chemistry: I've plugged in a fluid dynamics solver (a worker used in my Reaction Diffusion Advection experiment) so that particles (swarm members) radiate heat and add to the CFD density field which then feeds back velocities to the swarm chemistry model.


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Wearables will soon analyze your body chemistry to make you healthier

Wearables will soon analyze your body chemistry to make you healthier | Chemistry | Scoop.it

A lot of the focus in wearable computing has been on delivering products that help everyday users monitor some of the more basic activity traits, such as steps taken and heart rate. While these are certainly useful metrics for health monitoring, they do not paint the full picture.

 

Computational biologists instead study the chemical changes that occur in people’s bodies with the help of optical sensors, non-invasive devices that use the red-to-near-infrared spectral region to assess the chemical changes that occur in the user’s blood vessels, among other places.

 

By leveraging this cutting-edge technology and wearable computing, we are equipped to understand the changes that occur in a person’s body at a whole new level. The implications of this change span from improved training of athletes to better management of chronic diseases and healthcare.

 

 Some interesting recent cases in research that show the potential for disruption include:

 

Researchers at the National Technical University of Athens have helped individuals self-manage diabetes by stimulating the function of an artificial pancreas with fully embedded wearable systems. A paper in the Journal of Biomechanics shows promising results for wearables in athletic training. Scientists mapped out the physiology of athletes’ ski-jumps in order to determine the biological constraints of each individual’s approach. By comparing data across 22 different skiiers, the scientists were able to determine that the wearable system was a very promising tool for training that captured information beyond the capacity of a traditional camera.Researchers at Texas A&M University are investigating the use of optical sensors to interact with dermally-implanted microparticle sensors. This technology could enable cost cutting and continuous blood chemistry monitoring.Optical sensors used to monitor both athletic performance and overall health by researchers at the Dublin Institute of Technology. The sophisticated sensors interpret user’s sweat particles in order to deduce what is going on at a biological level. One of the sensors measured pH levels of sweat particles in order to deduce dehydration while athletes were running. This is a huge stride for activity tracking because it represents real time monitoring of athletic performance and biological signals
Via nrip
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Sue Gould's curator insight, October 11, 2013 1:43 AM

Wearable computers are here.  

Dan Baxter's curator insight, October 12, 2013 11:20 AM

The next step for quantified and teleheath sensors

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Molecularly imprinted polymers for the isolation of bioactive naphthoquinones from plant extracts

Molecularly imprinted polymers for the isolation of bioactive naphthoquinones from plant extracts | Chemistry | Scoop.it

• Molecularly Imprinted Polymers for isolation of shikonin from plant extracts were prepared.• Strong association of shikonin with both acidic and basic monomers was found by UV–vis titrations.• Polymerisation inhibition in the presence of basic monomers was investigated by solid state NMR.• Recoveries up to 72% from commercial shikonin samples were achieved using DEAEMA based imprints.

 

Stella K. Tsermentselia, Panagiotis Manesiotisb, , , Andreana N. Assimopouloua, , , Vassilios P. Papageorgiou

Journal of Chromatography A

Volume 1315, 8 November 2013, Pages 15–20


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NatProdChem's curator insight, October 18, 2013 2:04 AM

Molecular Imprinting as a stereoselective and ecological purification procedure

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Nobel Prize in Chemistry awarded to three American scientists for marrying ... - PBS NewsHour

Nobel Prize in Chemistry awarded to three American scientists for marrying ... - PBS NewsHour | Chemistry | Scoop.it
PBS NewsHour
Nobel Prize in Chemistry awarded to three American scientists for marrying ...
PBS NewsHour
In the 1960s, chemists were still building models of molecules out of clay and sticks to simulate how chemicals interacted.
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Pharma manufacturing woes dog industry - Chemistry World

Pharma manufacturing woes dog industry - Chemistry World | Chemistry | Scoop.it
Chemistry World
Pharma manufacturing woes dog industry
Chemistry World
A spate of recalls and regulatory issues has brought pharmaceutical manufacturing into the spotlight once more.
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The chemistry of color: Energy researcher develops dye-based solar cells

The chemistry of color: Energy researcher develops dye-based solar cells | Chemistry | Scoop.it

W-Madison researchers working at the intersection of basic and applied science focus on key factors like cost, environmental impacts ... and sometimes, color. Take, for example, assistant chemistry Professor Trisha Andrew: researchers in her lab are developing next-generation solar cells using chromophores or, in lay terms, dyes.

"It turns out that the same fundamental properties that give dye molecules their color also allow them to conduct electricity and generate power," says Andrew, whose research earned her a spot on the 2012 Forbes "30 Under 30 in Energy" list. "I want to take car paints and make them into solar cells.


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Arsenic DNA, chemistry and the problem of differing standards of proof in ... - Scientific American (blog)

Arsenic DNA, chemistry and the problem of differing standards of proof in ... - Scientific American (blog) | Chemistry | Scoop.it
Arsenic DNA, chemistry and the problem of differing standards of proof in ...
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NMR thermometer takes reactor's temperature - Chemistry World

NMR thermometer takes reactor's temperature - Chemistry World | Chemistry | Scoop.it
NMR thermometer takes reactor's temperature
Chemistry World
Their technique opens the door to an easy, non-invasive way to discover hot and cold 'spots' inside reactors.
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Cubist Pharmaceuticals, Inc. announced that it has submitted a NDA to the U.S. FDA for approval of its investigational antibiotic tedizolid phosphate (TR-701).

Cubist Pharmaceuticals, Inc. announced that it has submitted a NDA to the U.S. FDA for approval of its investigational antibiotic tedizolid phosphate (TR-701). | Chemistry | Scoop.it

USAN TEDIZOLID PHOSPHATE THERAPEUTIC CLAIM Treatment of complicated skin and skin structure infections CHEMICAL NAMES 1. 2-Oxazolidinone, 3-[3-fluoro-4-[6-(2-methyl-...


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Pyrrolizidine Alkaloids from Onosma erecta - Journal of Natural Products (ACS Publications and Am. Soc. of Pharmacognosy)

Pyrrolizidine Alkaloids from Onosma erecta - Journal of Natural Products (ACS Publications and Am. Soc. of Pharmacognosy) | Chemistry | Scoop.it

The MeOH extract of the aerial parts of Onosma erecta afforded four new pyrrolizidine alkaloids, 7-O-acetylechinatine N-oxide (1), a viridinatine N-oxide stereoisomer (2), 7-epi-echimiplatine N-oxide (3), and onosmerectine N-oxide (4), and two additional new natural products, the acid 2,3-dimethyl-2,3,4-trihydroxypentanoic acid (5) and the acyloin 4-methyl-2-hydroxypentanone (6).

 

Harilaos Damianakos †, Georgios Sotiroudis ‡, andIoanna Chinou

J. Nat. Prod., Article ASAP

DOI: 10.1021/np300785g

Publication Date (Web): October 9, 2013


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The Power of Business Chemistry

The Power of Business Chemistry | Chemistry | Scoop.it

It happens all the time. You walk into a meeting anticipating a clear resolution only to encounter someone who asks to bring others into the equation; or someone who insists on crunching more data; or someone who simply has a better idea. Sound familiar? As CFO, juggling such diverse stakeholder personalities comes with the territory.

Luckily, there are clues to deciphering personalities in business that can help CFOs better relate to others. Termed “Business Chemistry,” the framework identifies distinct patterns of behavior that can be harnessed to not only improve individual interactions, but also to influence strategy.

 

Download the CFO Insights article, "The Power of Business Chemistry," to learn more..


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Rim Riahi's curator insight, May 28, 2013 3:31 AM

It happens all the time. You walk into a meeting anticipating a clear resolution only to encounter someone who asks to bring others into the equation; or someone who insists on crunching more data; or someone who simply has a better idea. Sound familiar? As CFO, juggling such diverse stakeholder personalities comes with the territory.

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Meroterpenoids with Diverse Ring Systems from the Sponge-Associated Fungus Alternaria sp. JJY-32

Meroterpenoids with Diverse Ring Systems from the Sponge-Associated Fungus Alternaria sp. JJY-32 | Chemistry | Scoop.it

Fifteen meroterpenoids (1–15) with diverse ring systems including an unprecedented oxaspiro[5.5]nonane-fused cyclohexenone (1), hydrogenated benzofurans (2–5), hydrogenated chromans (6, 7), hydrogenated cyclopenta[b]chromans (8–11), and four monocyclic structures (12–15) were isolated from the sponge-associated fungus Alternariasp. JJY-32. The structures were elucidated by detailed spectroscopic analysis, including 2D NMR and electronic circular dichroism (ECD) calculations, and assisted by chemical derivatizations. On the basis of supplementation experiments with specific enzyme inhibitors and putative precursors, a shikimate–isoprenoid hybrid biosynthetic pathway is proposed. The NF-κB inhibitory activities of 1–15 were tested, and all of them, except 6 and7 (IC50 > 100 μM), showed activities with IC50 values ranging from 39 to 85 μM in RAW264.7 cells.

 

Guojian Zhang †, Guangwei Wu †, Tianjiao Zhu †,Tibor Kurtán ‡, Attila Mándi ‡, Jieying Jiao †, Jing Li †, Xin Qi †, Qianqun Gu †, and Dehai Li

 

J. Nat. Prod., Article ASAP

DOI: 10.1021/np4005757


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Akaeolide, a Carbocyclic Polyketide from Marine-Derived Streptomyces

Akaeolide, a Carbocyclic Polyketide from Marine-Derived Streptomyces | Chemistry | Scoop.it

Akaeolide, a novel polycyclic polyketide, was isolated from the culture extract of a marine-derived actinomycete belonging to the genus Streptomyces. The planar structure of the new compound was elucidated by spectroscopic analysis including NMR and MS, and the absolute configuration was determined by X-ray crystallographic analysis of its chlorinated derivative. Akaeolide possesses a 15-membered carbocyclic framework, apparently derived from the malonate pathway, with a tetrahydrofuran ring and a β-keto-δ-lactone unit.

 

Yasuhiro Igarashi *†, Tao Zhou †, Seizo Sato ‡,Takashi Matsumoto §, Linkai Yu †, and Naoya Oku

 

Org. Lett., Article ASAP

DOI: 10.1021/ol402661r

 

 


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Industrial natural product chemistry for drug discovery and development

Industrial natural product chemistry for drug discovery and development | Chemistry | Scoop.it

In addition to their prominent role in basic biological and chemical research, natural products are a rich source of commercial products for the pharmaceutical and other industries. Industrial natural product chemistry is of fundamental importance for successful product development, as the vast majority (ca. 80%) of commercial drugs derived from natural products require synthetic efforts, either to enable economical access to bulk material, and/or to optimize drug properties through structural modifications. This review aims to illustrate issues on the pathway from lead to product, and how they have been successfully addressed by modern natural product chemistry. It is focused on natural products of current relevance that are, or are intended to be, used as pharmaceuticals.

 

Armin Bauer*a and   Mark Brö Nat. Prod. Rep., 2014, Advance Article


DOI: 10.1039/C3NP70058E


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