Wendt gift lifts Niagara U. Aug 28, 2008
Students and faculty in the biology, chemistry, physics, bioinformatics and computational chemistry departments will benefit from increased space, flexibility and advanced instruments in the new building, Nancy McGlen, dean of the College of Arts and Sciences, said in a prepared statement. The grant] is an important step in Niagara s goal of building our new interdisciplinary science building, McGlen said. (Buffalo Business First, NY)
Peakdale Molecular Launches AssayReady4U(TM) in Collaboration With ChemPrintCo LLC Aug 27, 2008
Peakdale has growing capabilities in computational chemistry, analytical chemistry and ADME screening. The application of less commonly used chemistry, including high temperature/pressure reactions, proprietary heterocyclic chemistry and nucleoside synthesis, enables Peakdale's chemists to generate unique compounds for drug discovery. (Canada Newswire)
Synthetic Molecules Could Add Spice To Fight Against Cancer Aug 19, 2008
Most of the interaction between our compound and the overactive protein comes from what are called hot spots on the protein s surface, said Chenglong Li, assistant professor of medicinal chemistry and pharmacognosy at Ohio State and an expert in computational chemistry. For each spot, we can design small chemical fragments and link them together to make a molecule. (Science Daily)
Olympics technology: Planners' heads are in the clouds Aug 7, 2008
According to IBM, weather and climate modeling are prime workloads for the p575 system, as are other high-performance computing applications such as computational chemistry, physics, computer-aided engineering, computational fluid dynamics and petroleum exploration. The 80-node system, which uses Power5+ microprocessors, delivers peak performance of 9. (EETimes)
UK computer researchers awarded science grant Jul 14, 2008
The 's Center for Computational Sciences has been awarded a grant of nearly $642,000 by the for its role in a four-university project to solve problems in computational chemistry. The group, which also includes researchers from the , the and the , received a total grant of $2. (Louisville Business First, KY)
QLogic Announces Support for IBM iDataPlex System Jun 30, 2008
IBM iDataPlex and Cluster 1350 systems are addressing a wide range of important market sectors from weather & climate modeling to computational chemistry and petroleum exploration,'' said Jesse Parker, vice president and general manager, QLogic Network Solutions Group. The integration of QLogic InfiniBand switches and directors helps maximize cluster performance in these environments, and simplifies installation with fabric management tools that make it easy for administrators to have their... (Primezone Releases)
Argonne-SRNL agreement supports critical DOE, national priorities May 16, 2008
Argonne and SRNL will collaborate in areas in which the two research facilities have complementary strengths, including actinide chemistry, separations science and technology, and computational chemistry and modeling. "Advances in these research areas are vital for any U.S. expansion of the use of safe, clean nuclear energy, closing the nuclear fuel cycle, and management of legacy nuclear materials," said Mark Peters, Argonne's program manager for GNEP and the Deputy to the Associate Laboratory... (EurekAlert! -- Business News)
New Synthetic Enzymes Undergo 'Evolution In A Test Tube' Mar 28, 2008
20, 2008) Chemists have created "designer enzymes" -- a major milestone in computational chemistry and protein engineering. Designer enzymes will have applications for biological warfare defense by. (Science Daily)
'Designer Enzymes' Created By Chemists Have Defense And Medical Uses Mar 20, 2008
20, 2008) Chemists from UCLA and the University of Washington have succeeded in creating "designer enzymes," a major milestone in computational chemistry and protein engineering. See also. (Science Daily)
'Designer enzymes' created by chemists at UCLA, U. of Washington Mar 20, 2008
Chemists from UCLA and the University of Washington have succeeded in creating "designer enzymes," a major milestone in computational chemistry and protein engineering. The research, by a UCLA chemistry group led by professor Kendall Houk and a Washington group headed by biochemist David Baker, is reported March 19 in the advance online publication of the journal Nature. (EurekAlert!)
Others who show excellence Feb 14, 2008
major, chemistry (biochemistry track); used computational chemistry to study sarin, a chemical weapon. Henry Swofford, Georgia State University; home, Rex, Ga. (USA Today)
Bringing Computational Science to K-12 Classrooms Feb 7, 2008
To learn more about how the computational chemistry server could be used in your community or classroom, contact Bob Gotwals at (919) 416-2774 or. SOURCE Cisco Learning Institute. (PR Newswire)
New Compounds Could Combat Tuberculosis And Malaria Jan 25, 2008
In her thesis Esther Vicente also describes a Computational Chemistry study which she drew up at the Instituto de Investigaci;n en Fisicoqu;mica Te;rica y Aplicada (INIFTA) in La Plata, Argentina. Here, using various computer programmes, she designed a theoretical model to estimate if a compound could be potentially active, a tool that could prove to be highly useful in the design of new structures active against forgotten diseases. (Science Daily)
UK National HPC Service Based on Cray Supercomputing Technology Jan 16, 2008
Housed in the University's Advanced Computing Facility, the system will support researchers in a wide range of fields including materials simulation, computational chemistry, disaster simulation and emergency response, biomolecular science and engineering modeling. As part of HECToR, Cray has established a Cray Center of Excellence. (FOXNews)
UNCG adding medicinal biochem PhD Dec 22, 2007
Gregory Raner, the department of chemistry and biochemistry's director of graduate studies, said students will develop expertise in the biochemistry of drug design and function, and will specialize in either computational chemistry, bioanalytical chemistry or drug synthesis. "We're unique in that the medicinal biochemistry is being taught in a chemistry and biochemistry department with a strong emphasis on the chemistry of drug design and action," Raner said. (Business Journal of the Greater Triad Area)
Osprey Pharmaceuticals Names Jack M. Anthony as CEO Sep 26, 2007
Mr. Anthony was also CEO of Pharmix, a computational chemistry company in the San Francisco area. Most recently, Mr. Anthony served as Osprey's Senior Vice President, Corporate Development. (Canada Newswire)
Project Leaders / Team Leaders Sep 26, 2007
Computational Chemistry (REF: CFM1) Ph. D. in chemistry, bioinformatics or informatics, with strong experience in drug discovery. (Nature News Service)
Business news briefs Sep 18, 2007
David Moses, co-founder and former chief operating officer of Gaussian Inc., a provider of computational chemistry software, has joined the Pittsburgh Supercomputing Center as executive director. Mr. Moses will manage the day-to-day internal operations of PSC, overseeing a scientific and technological staff of about 75. (Pittsburgh Post-Gazette, PA)
Molecules, monthly Sep 15, 2007
At Scripps Research Institute, Goodsell spends most of his time using computational chemistry to design drugs that inhibit HIV infection. But part of his grant money is for creating education images, so for about two hours a month he uses structural information from X-ray crystallography to render drawings and paintings of hundreds of proteins and other molecular components in the. (The Scientist)
Sun Announces World's First Blade Server Uniquely Designed for Quad-Core AMD Opteron(TM) Processors Sep 10, 2007
This benchmark compares the performance of shared memory servers running scientific workloads typical for high-energy physics, weather modeling and computational chemistry disciplines. (1) Availability and Pricing The Sun Blade X8440 Server Module is available now, with entry-level pricing starting at $12,785 per server module. (PR Newswire)
Computational Actinide Chemistry: Are We There Yet? Aug 26, 2007
Progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. "These discoveries will have deep impact for heavy-element science and will greatly improve the fundamental understanding of actinides essential to develop advanced nuclear energy systems, atomic weapons and environmental remediation technologies," Li said. (Science Daily)
Clemson chemists discover new way antioxidants fight debilitating diseases Aug 20, 2007
With a tenure/tenure-track faculty of 24, research activities include projects in the traditional sub-disciplines of analytical, inorganic, organic and physical chemistry as well as in a broad range of interdisciplinary and nontraditional areas polymer and materials chemistry, solid-state chemistry, bioanalytical chemistry, bioorganic and medicinal chemistry, computational chemistry, chemical physics, chemical education and other areas. For more information go to. (EurekAlert!)
Desktop disease-busters Aug 16, 2007
"It's only fitting that a distributed computer platform allows global participation to potentially prevent a global pandemic," says Wolfgang Hinz, head of computational chemistry at The Rothberg Institute in Connecticut, United States. The Institute has set up a grid computing project as part of its evaluation of potential drug candidates against various infectious diseases. (The Star Online, Malaysia -- Technology)
Translating the language of the universe into English Jul 24, 2007
I m an expert at nothing, quipped Burke, a professor of heretical physics and computational chemistry at University of California, Irvine in a recent phone interview. I ve never even run a real calculation. (Telluride Daily Planet, CO)
Pinhead Punk Science on shocking pickles Jul 23, 2007
Afterwards, for more quantum mechanics, older children may wish to attend the Pinhead Town Talk, entitled Schrdinger s Children, and How Quantum Theory Revolutionized Chemistry, given by Dr. Kieron Burke, Professor of heretical physics and computational chemistry at University of California, Irvine. The Town Talk runs from 6-7:15 p.m., immediately following the Punk Science Program and is held at the Conference Center in Mountain Village. (Telluride Daily Planet, CO)
Pinhead Punk Science Program on ‘Seasick Oceans’ for Kids Jul 16, 2007
Next week s Pinhead Punk Science program held on July 24 will be, The Shocking Pickles: Quantum Mechanics for Punks, given by Electric Scientist Dr. Eric Bittner, followed by a Pinhead Town Talk, entitled Schrdinger s Children, and How Quantum Theory Revolutionized Chemistry, by Dr. Kieron Burke, Professor of Heretical Physics and Computational Chemistry at University of California, Irvine. In the event of rain, the Punk Science program will meet in the mezzanine of the Conference Center. (Telluride Daily Planet, CO)
Meet the second team May 17, 2007
Computational chemistry research on spectral properties of nickel dithiolene dyes; Science Bowl team founder. Yin Wu, J.M. Atherton High, Louisville. (USA Today)
Computer-designed molecule to clean up fluorocarbons? Mar 3, 2007
Now, in a powerful demonstration of the relatively new field of "computational chemistry," researchers at the National Institute of Standards and Technology (NIST) and the Interdisciplinary Network of Emerging Science and Technology group (INEST, sponsored by Philip Morris USA) have designedin a computera wholly theoretical molecule to pull the fluorine out of fluorocarbons. . (EurekAlert!)
Book explains how Schrödinger equation might be solved Mar 2, 2007
David Mazziotti, Assistant Professor in Chemistry and the College, has edited a new book that addresses a major challenge in computational chemistry and physics. The book develops a new paradigm for calculating the distribution of electrons in many-electron molecules and molecular processes. (Univeristy of Chicago Chronicle, IL)
Schwarzenegger seeks $95M for green research Dec 28, 2006
Secondary Navigation. Wed Dec 27, 6:48 PM ET. (Yahoo News -- Environment & Nature)
Governor proposes research and innovation spending Dec 28, 2006
The new supercomputer will lead to "better earthquake prediction models, improvements to building methods and better drugs through computational chemistry," Mr. Darling said in a conference call set up by the governor's office Wednesday. In addition to the specific projects that would be funded, the expenditure also has a human objective. (San Jose Business Journal, CA)
Schwarzenegger: $95 Mill. for Environment Dec 28, 2006
The petascale supercomputer would help find better drugs through computational chemistry and help design buildings more resistant to earthquakes, Darling said. Steven Chu, director of the Lawrence Berkeley National Lab and winner of the 1997 Nobel Prize in physics, said part of the funding for the Helios project will go for research on nanotechnology that could lead to better photovoltaic cells to make solar power. (Newsmax)
Nano design adjustment may help find, clear some water contaminants Dec 14, 2006
Experiments designed to test discrepancies in theoretical computational chemistry have turned up a barely two-angstrom difference that may lead to a new approach to locate and remove dangerous toxins such as perchlorate and nitrates from the environment. The research targets toxic groundwater contaminants that contain negatively charged ions known as anions (a-NI-ens), which are historically difficult to remove. (EurekAlert!)
Chemistry beyond the classroom: JSU prof, students prosper Nov 2, 2006
Leszczynski will chair a conference Friday and Saturday in Jackson titled Conference on Current Trends in Computational Chemistry, a gathering he founded and has hosted for 15 years ... He came to the U.S. in 1986 as a visiting scientist to work on the Quantum Theory Project at the University of Florida, which then was widely recognized as the world's top university for computational chemistry. (The Clarion-Ledger)
Sixteen scholars join faculty Sep 22, 2006
The author of more than 130 journal articles, Roux serves on the editorial boards of PROTEIN, Journal of Computational Chemistry and Journal of Chemical Theory and Computations. In 1998, he received the Royal Society of Canada s Rutherford Memorial Medal in Chemistry, which recognizes outstanding scientific achievement by a researcher under age 40. (Univeristy of Chicago Chronicle, IL)
Study identifies potential drug target for Huntington's disease Jul 29, 2006
"The process of identifying the best candidates for trials will be very complex, since any drug treating a central nervous system disorder needs to penetrate the blood-brain barrier. We will be working with our collaborators at the Scripps Research Institute world leaders in computational chemistry to conduct a more comprehensive virtual screen and select additional promising candidates for drug development. "Inhibition of PARP1 activity is thought to be potentially beneficial for treatment... (EurekAlert!)
Cisco Integrates Ethernet and InfiniBand Management to Support ... Jun 29, 2006
Examples of high performance compute-intensive enterprise applications include: financial data analysis, data mining, market data analysis, computational chemistry, database tiers, and computational fluid dynamics. Cisco InfiniBand Server Fabric Switches support some of the world's largest InfiniBand server clusters, and have been deployed in hundreds of server clusters, including both research and commercial environments in the US, Europe and Asia-Pacific. (IRISHDEV.com)
AIST Analyses Primary Processes in the Growth of Quantum Dot Nano-crystals at Solid-Liquid Interfaces; Opening Doorway to Clarification of Relationship Between Structures and Functions of Nano-crystals Jun 4, 2006
AIST and Tohoku have clearly identified the initial nucleation followed by growth of quantum dot crystals, and moreover clarified the relationship between crystal structures in nucleation and growth, and the optical absorption spectra with the technique of computational chemistry. To design and fabricate nano-scale electronic materials, it is very important to understand adequately the relationship between the nano-crystal structures realized physically and their functions. (JCN Network, Japan)
'Pinball protons' created by ultraviolet rays and other causes can lead to DNA damage May 18, 2006
Call it a "pinball proton." While chemists have shown other causes of DNA damage, the report in PNAS is the first to report how protons, knocked away by such mechanisms as radiation or chemical exposure, can cause lesions in DNA. The work was done entirely on computers in the Center for Computational Chemistry, part of the Franklin College of Arts and Sciences at UGA.. "This kind of damage in DNA subunits is about as basic as you can get," said Schaefer. (EurekAlert!)
ASU and Mayo lead 'MAC Attack' to accelerate cancer research Feb 17, 2006
"The backbone of our approach is a medicinal and computational chemistry focus that takes full advantage of the burgeoning data sets being generated from genomic and proteomic analyses," said Michael Tracy, director of the Center for Cancer Research and Office for Strategy and Research Alliances at the Biodesign Institute at ASU. "Biomarkers and genetic and protein analysis from the scientist's lab bench to the patient provide a continuous interchange and is essential for developing the most... (EurekAlert! -- Business News)
2nd team Feb 15, 2006
Computational chemistry research on benzaldehyde molecule and gallium pentahydride. Sarah Thompson, Spelman College, Atlanta. (USA Today)
