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An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations
A method is presented for the efficient evaluation of long-range electrostatic forces in combined quantum mechanical and molecular mechanical (QM/MM) calculations of periodic systems. The QM/MM-Ewald method is a linear-scaling electrostatic method that utilizes the particle mesh Ewald algorithm for calculation of point charge interactions of molecular mechanical atoms and...
Aza-Diels-Alder Reaction of Methyl 2-[( R)-1-Phenylethyl]iminoethanoate With Cyclopentadiene Using Practical and Environmentally Friendly Biphasic Solvent System
Aza-Diels-Alder reaction between 2-[R-1-phenylethyl] iminoethanoate (1) and cyclopentadiene using the biphasic solvent system (TMSCl-CH3OH/toluene) gave (1S, 3S, 4R)-2-[R-1- phenylethyl]-2-aza-bicyclo [2.2.1] hept-5-ene-3-carboxylates (3a) in 32% isolated yield. The present method is advantageous for the large-scale synthesis, because the reported methods required harmful and expensive fluorinated chemicals, methyl analogue 3a was practically...
Use of Block Hessians for the Optimization of Molecular Geometries
The block Hessian matrix is constructed by mixing a small critical block of the accurate Hessian for key atoms involved in bond breaking and forming with large noncritical blocks of the lowlevel Hessian. The block Hessian strategy efficiently removed the pathological effects of using low-level Hessians, and therefore it provides...
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50 Making a Difference profile: Elizabeth A. Nalley, Cameron
Those who can - do, and they also teach, at least if you're Dr. Elizabeth Nalley. Serving as a chemistry professor at Cameron University for the past 39 years is only the tip of the iceberg when it comes to Nalley's influence on past and future generations. ...
Protein Research Marketing Insights
ARLINGTON, Va., Sept. 23 /PRNewswire/ -- BioInformatics, LLC (http://www.gene2drug.com/), the leading market research and consulting firm serving the life science industry, announces the publication of its latest report, "Protein Research: Strategies for Marketing to Chemists and Biologists." A joint effort between BioInformatics, LLC and the American Chemical...
2008 Ad
PHILADELPHIA -- Rohm and Haas Company is accepting entries into its 2008 poster contest. The deadline for entries is Friday, Sept. 26. The theme of the contest, "Having a Ball With Chemistry" builds from the American Chemical Society's theme for its 2008 National Chemistry Week campaign. U.S. students...
Nanoparticles conspire with free radicals: dose of carcinogens could be comparable to smoking
PHILADELPHIA -- The daily exposure to free radicals from car exhaust, smokestacks and even your neighbors' barbecue could be as harmful as smoking, according to a new study. Many combustion processes, such as those in a car engine, create tiny particles that may act as brewing pots and carriers for...
Letters to the Editor
Supply, demand Re: "As chemists gather, let's refocus efforts to gain diversity in science," Tuesday: Catherine T. Hunt, past president of the American Chemical Society, plays a familiar refrain. Her message is that we need more students especially women and minority students to take up science, technology, engineering, and mathematics...
Albemarle Scientists Named 'Heroes of Chemistry'
BATON ROUGE, La., Aug. 21 /PRNewswire-FirstCall/ -- Twelve scientists from specialty chemical maker Albemarle Corporation and ExxonMobil Research and Engineering Company were honored by the American Chemical Society ACS in a special ceremony Sunday night as "Heroes of Chemistry" for their work in the development of NEBULAR...
Spoonful of Sugar Really Might Help Medicine Go Down
If your child won't take medicine and shuns broccoli at the dinner table, his body may just be hard-wired to respond that way. "Kids reject the bad taste of medicine, because it's basic biology. Their system is designed to reject that taste, because many toxic substances are bitter and distasteful,"...
Calcium Might Have Taste Humans Can Detect
It may be time to add calcium to the types of tastes -- sweet, sour, salty, bitter and savory -- that can be detected by humans, according to U.S. researchers. They found that a taste for calcium exists in mice. Since mice and humans share many of the same genes,...
Modified MRI Spots Early Osteoarthritis
A modified form of MRI may help diagnosis osteoarthritis at an early stage when it may be possible to prevent or reduce permanent joint damage, say U.S. researchers. Current diagnostic methods don't detect osteoarthritis until it's in advanced stages. In this new approach, MRI is used to determine the concentration...
Scientists identify chemical odor of skin cancer: study
WASHINGTON AFP — US chemists have identified the odor that emanates from skin cancer, a development that researchers hope will advance diagnosis and treatment of the deadly disease, said a study out Wednesday. The creation of a "profile" of the chemical odors linked to skin cancer, may lead...
New, potentially damaging, pollutant is discovered
A previously unknown class of pollutants, formed in combustion ranging from cigarettes to power plants and diesel engines, was announced at the American Chemical Society's national meeting. Whether they are harmful to human health is unknown, although the chemist who discovered the particles said their existence might help explain why...
More Juices Found to Affect Drugs' Effectiveness: Study
Grapefruit juice, long known to boost the absorption of certain medications, isn't the only juice that doesn't mix well with drugs, according to the Canadian researcher who first identified the ill effects of grapefruit juice. Other common juices, including orange and apple, may limit the body's absorption of drugs, compromising...
The Merck Index Women in Chemistry Scholarships to be Presented at American Chemical Society National Meeting
WHITEHOUSE STATION, N.J. -- Merck & Co. Inc. today announced the winners of the second annual Merck Index Women in Chemistry Scholarship program. The program is designed to foster support for women choosing to pursue advanced degrees in medicinal or synthetic organic chemistry. "We are pleased to be...
A Hope: Contaminant-Free Synthetic Heparin
Robert J. Linhardt is a chemist with a dream: making the blood-thinner heparin by the bucketful without using animal tissue. pig intestines processed in China. That processing often is done in small mom-and-pop workshops, a situation conducive to contamination, said Linhardt, a professor of chemistry, biology and chemical engineering at...
DNA, Jim, but not as we know it: unnatural genetic letters build stronger double helix
If aliens have DNA, it might look something like this. Chemists have synthesized a DNA-like molecule using unnatural versions of the A, T, C and G "letters" that make up the genetic code. The resulting molecule has greater structural stability than natural DNA and would resist breakdown by...
Kelley to receive Flory Polymer Education Award
For his achievements in promoting polymer education, Dr. Frank N. Kelley, dean emeritus of the University of Akron College of Polymer Science and Polymer Engineering, has been awarded the 2008 Paul J. Flory Polymer Education Award, the highest honor presented from the Polymer Chemistry Division of the American Chemical Society....
New Realities in Corporate PR
Caution - smoke filled rooms may be dangerous to your corporate health and wealth. So may even rooms that are entirely smoke-free, after the coming elections, if the rooms are occupied by legislators and aides deciding what government should do to make good on campaign promises. Two...
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Professional Organizations: 813920
