Articles tagged with Chemical Modeling
Researchers develop algorithm that can predict complex chemical reactions and provide a 'chemical map' to desired products, reducing time in preclinical drug discovery and materials science. The model achieves high accuracy by distilling patterns of reactivity from millions of published chemical reactions.
Researchers found that when zebrafish are exposed to certain toxins, their gut sheds up to a quarter of its cells through a process called delamination. This may be an effective defense mechanism, and further study is needed to understand its implications.
Bin Wang, a University of Oklahoma assistant professor, has been awarded a five-year grant to develop an all-optical process for chemical transformation with high efficiency and selectivity. His research aims to control light-driven reactions at the molecular level using computational modeling.
Researchers at Argonne National Laboratory developed a new molecular model of water using machine learning, achieving high accuracy and reducing computational cost. The coarse-grained model replicates the behavior of water at the atomic scale, with applications in fields like materials science and climate modeling.
Researchers have developed a computational model for human MEK1, a protein with potential as a drug target for various human cancers. The model provides insights into the structure and function of MEK1, which can help develop new classes of inhibitors for cancer therapeutics.
Carla Ng will use her NSF CAREER award to study the health and environmental impact of per- and polyfluorinated alkyl substances. She aims to identify ways to eliminate them from the environment and design selective sorbents for efficient removal.
Researchers report a three-fold increase in atmospheric iodine deposition since 1950 due to increased oceanic emissions driven by enhanced ozone levels from nitrogen oxide emissions. The French Alps' summer iodine concentrations tripled between 1950 and 1995, consistent with chemical transport model simulations.
UTSA researchers have developed numerical models to replicate toxic gas dispersal, allowing for accurate projections of deadly gas trajectory. The tools can help direct evacuations in as little as 10 minutes.
University of Texas at San Antonio researchers have developed improved computer models to predict the dispersal of chemical plumes, enabling more accurate evacuations. The models can simulate real-world conditions despite limited information, providing critical insights into the spread of toxic agents like sarin gas.
Researchers at the University of Pittsburgh developed a new approach to model complex chemical reactions, enabling better understanding of fundamental reactions and their impact on chemical engineering. PhD student Yasemin Basdogan created an artistic depiction of the research for the journal cover.
Researchers at Michigan Technological University studied acetone degradation during advanced oxidation water treatment to understand the formation of chemical byproducts. They found over 200 reactions involved in acetone degradations, highlighting the need for models to predict byproduct production from other chemicals.
A new study by Maziar Heidari and colleagues introduces an adaptive resolution simulation technique that couples accurate models with simpler, idealized representations of solids. This approach enables efficient computation of thermodynamic properties at a reduced computational cost.
A $3.4 million grant will help researchers study endocrine-disrupting chemicals in medical devices, with a focus on improving transfusion safety and understanding the impact on cardiovascular health.
The Center for Biorenewable Chemicals (CBiRC) at Iowa State University has introduced a new model for developing biorenewable technologies. By identifying 'bioprivileged molecules' with unique properties, researchers aim to create value from biomass and expand the bioproduct horizon beyond petrochemicals.
Researchers from North Carolina State University have demonstrated that integrating molecular dynamics simulations and machine learning techniques can create more accurate computer prediction models. The new models, called 'hyper-predictive,' can quickly predict which new chemical compounds could be promising drug candidates. This is a...
The use of stem cells in predictive toxicology screening holds promise in reducing animal testing. However, standardizing methods, identifying optimal cell types, and defining measures is essential. The journal Applied In Vitro Toxicology explores the benefits and limitations of this approach.
A new software package called Knodle has been developed to predict the hybridization, bond orders, and functional groups' annotation in molecules. This technology enables researchers to identify potential drugs more efficiently, reducing the search area from hundreds of thousands to just a hundred
Researchers have developed a new model of molecular transport using synthetic nanomotors on biopolymer filaments, effectively delivering substances such as anti-cancer drugs. The study's findings suggest that even small motors can operate efficiently without tumbling and losing direction.
Researchers created cleverly designed molecular complexes that can store information in a quantum state, overcoming one of the biggest challenges in quantum computing. These new molecules could potentially lead to the development of functional devices and more efficient computer designs.
A new model of investing has been developed to help bridge the funding gap between university labs and the marketplace, with some stunning successes reported. The traditional venture capital approach doesn't provide long-term investments necessary for early research development.
Researchers found that a specific protein's conformational defect causes Autosomal Dominant Lateral Temporal Lobe Epilepsy, a form of familial epilepsy. Treatment with chemical chaperone LGI1 mutant protein was shown to ameliorate seizure susceptibility in mice.
Researchers developed a predictive model to identify carcinogenic chemicals using gene expression response in the liver, improving cancer screening and evaluation processes. The new approach enables accurate and cost-effective screening for over 80,000 chemicals currently in commercial use.
Researchers developed a model called Perfumery Radar 2.0 to quantify perfumes' nuances, matching expert descriptions without biases. The tool helps perfumers create new scents by classifying fragrances into families and identifying their characteristics, such as spicy or sweet.
Researchers have developed an algorithm that can explain how traditional medicinal compounds work in the body, bridging the gap between Western and traditional medicine. This breakthrough may lead to more effective treatments for various diseases.
Scientists have developed a new computer-based approach to predicting possible side effects of medications. The method is based on knowledge about chemical and biological information about ingredients in these medications and has been shown to be useful in identifying potential side effects for both known and uncharacterized molecules....
A new silicone model makes it possible for researchers to intuitively understand protein structures, positions, and interactions. The model allows users to test ideas about molecular interactions and simulate docking maneuvers, which can lead to innovation in drug design.
PETA has developed a free resource to facilitate the use of QSARs under the EU REACH Program, helping companies replace animal tests with computational modeling. The guide lists publicly available online resources and selected contact points for support on QSAR use.
New research suggests that a large number of high-production-volume chemicals used in US industries are likely to persist in post-treatment sludge and enter the environment. Eleven chemicals were identified as potential hazards to human and environmental health due to their propensity for accumulation and persistence.
A new study by NCAR scientists finds that deciduous plants absorb about a third more oVOCs than previously thought, taking in 36% more compounds globally. This process cleanses the atmosphere, with plants adapting their metabolism to absorb chemicals as a response to stress.
Researchers will focus on exploring chemical processes that enable the spontaneous formation of functional polymers, such as proteins and DNA. The five-year grant will support research in over 15 laboratories at top institutions, aiming to understand the chemistry behind life's origins.
Researchers have successfully designed new IDO inhibitors using a docking algorithm, with 50% of in silico designs showing activity against human tumors. The computational tool, EADock, has shown promise for future drug developments in cancer-immunotherapy.
Researchers at NIST have developed a method to calculate the motions and forces of thousands of atoms simultaneously over longer time scales. This breakthrough enables modeling of atomic-scale processes that unfold over time, such as vibrations in crystals, and improves results in fields like nanotechnology and materials science.
Clemson University chemical engineering professor Mark C. Thies has partnered with Doros Theodorou of the National Technical University of Athens to develop molecular models for advanced-carbon materials. Their goal is to create strong, lightweight materials for transportation vehicles, wind turbines, and energy-efficient aircraft.
A research team led by Andrew Barron at Rice University identified specific molecules that can block the spread of HIV-1 PR by attaching themselves to its binding pocket. They used computer simulations to narrow down a collection of fullerenes and found two promising candidates.
Researchers at Van Andel Research Institute ruled out transcriptional coactivators as useful herpes antiviral drug targets. The study found that the viral genes do not depend on cellular proteins called coactivators for expression, contrary to earlier models.
A study by Tobias Porsbring found that clotrimazole and cocktail effects can harm microalgae growth and reproduction, affecting the ocean ecosystem. The use of multiple chemicals in wastewater contributes to a 'cocktail effect' more harmful than individual chemicals.
Rensselaer Polytechnic Institute professor Richard W. Siegel is bringing his nanotechnology expertise to the big screen with "Molecules to the MAX", a 40-minute film about molecular landscapes. The movie aims to boost global science literacy and has been praised by audiences, including Siegel's grandchildren.
Researchers at UCSF develop a model describing how simple chemical interactions can lead to natural selection on a micro scale, potentially explaining how life emerged. The model focuses on enzymes and chemical catalysts, suggesting that simple principles of chemical interactions can give rise to complex arrangements.
Researchers at UCSD find mechanical tension can switch on/off enzymes acting on DNA, revealing new mechanism for sensing and responding to cell stresses. The study demonstrates a tiny force of one pico-Newton can alter protein activity, sparking potential applications in biotechnology.
Researchers developed uniform tungsten trimers on titanium dioxide, offering insights into metal oxide catalysts. The nanostructures reveal consistent alignment and uniform size, making them ideal for fundamental reactivity studies.
A study has identified a vast network of subsurface streams and ponds in the northern Gulf of Mexico basin that are believed to contain significant amounts of untapped oil and gas. The discovery, made by Cornell University professor Lawrence M. Cathles, estimates that these reserves could be as large as those found in the North Sea.