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Parameterization of Reversible Digitally Filtered Molecular Dynamics Simulations
Reversible Digitally Filtered Molecular Dynamics RDFMD is a method of amplifying or suppressing motions in a molecular dynamics simulation, through the application of a digital filter to the simulation velocities. RDFMD and its derivatives have been previously used to promote conformational motions in liquid-phase butane, the Syrian hamster prion protein,...
Superposition State Molecular Dynamics
The ergodic sampling of rough energy landscapes is crucial for understanding phenomena like protein folding, peptide aggregation, polymer dynamics, and the glass transition. These rough energy landscapes are characterized by the presence of many local minima separated by high energy barriers, where Molecular Dynamics MD fails to satisfy ergodicity. To...
In Situ Observation of Molecular Diffusion in Solid Supports Using Two-Photon Fluorescence Microscopy
This paper demonstrates that two-photon fluorescence microscopy is a useful tool for monitoring the diffusion of molecules through polymeric solid supports. As a proof of principle, TentaGel beads were bound to a cover slip, and diffusion of Rhodamine 6G through single beads was observed in real time. Diffusion experiments performed...
Utilization of Amylose-Lipid Complexes as Molecular Nanocapsules for Conjugated Linoleic Acid
Amylose-conjugated linoleic acid CLA complexes were produced by water/dimethyl sulfoxide DMSO and KOH/HCl complexation methods. The formation of amylose V form was confirmed by X-ray diffraction XRD, and complexes formed at 30, 60, and 90 C exhibit melting temperatures exceeding 88 C. Atomic force microscopy AFM images showed distinct difference...
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...
American Chemical Society launches "Molecular Pharmaceutics".(Brief Article)
The American Chemical Society (ACS; New York), the publisher of over 30 industry journals, has begun the print/ online publication of Molecular Pharmaceutics, a new scholarly journal that will be produced six times a year. An annual subscription cost The American Chemical Society (ACS; New York),...
Molecular Electronics With Carbon Nanotubes
Carbon nano-tubes have unique properties that make them a most promising system on which to base molecular electronics. The paper briefly reviews the electrical characteristics of carbon nano-tubes, and then focuses on carbon nano-tube field-effect transistors CNTFETs. Procedures by which hole-transport, electron-transport and ambipolar CNTFETs can be fabricated are presented,...
Molecular Design Limited. (cooperative agreement with American Chemical Society Chemical Abstract Service for chemical database services) (Brief Article)
Molecular Design Limited MDL and Chemical Abstracts Service entered into a cooperative agreement to advance the access to, integration of, and communication of scientific information. Under the agreement, scientists will be able to use the Integrat Molecular Design Limited MDL and Chemical Abstracts Service entered...
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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...
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
