Articles tagged with Chemical Modeling
Comprehensive exploration of living organisms, biological systems, and life processes across all scales from molecules to ecosystems. Encompasses cutting-edge research in biology, genetics, molecular biology, ecology, biochemistry, microbiology, botany, zoology, evolutionary biology, genomics, and biotechnology. Investigates cellular mechanisms, organism development, genetic inheritance, biodiversity conservation, metabolic processes, protein synthesis, DNA sequencing, CRISPR gene editing, stem cell research, and the fundamental principles governing all forms of life on Earth.
Comprehensive medical research, clinical studies, and healthcare sciences focused on disease prevention, diagnosis, and treatment. Encompasses clinical medicine, public health, pharmacology, epidemiology, medical specialties, disease mechanisms, therapeutic interventions, healthcare innovation, precision medicine, telemedicine, medical devices, drug development, clinical trials, patient care, mental health, nutrition science, health policy, and the application of medical science to improve human health, wellbeing, and quality of life across diverse populations.
Comprehensive investigation of human society, behavior, relationships, and social structures through systematic research and analysis. Encompasses psychology, sociology, anthropology, economics, political science, linguistics, education, demography, communications, and social research methodologies. Examines human cognition, social interactions, cultural phenomena, economic systems, political institutions, language and communication, educational processes, population dynamics, and the complex social, cultural, economic, and political forces shaping human societies, communities, and civilizations throughout history and across the contemporary world.
Fundamental study of the non-living natural world, matter, energy, and physical phenomena governing the universe. Encompasses physics, chemistry, earth sciences, atmospheric sciences, oceanography, materials science, and the investigation of physical laws, chemical reactions, geological processes, climate systems, and planetary dynamics. Explores everything from subatomic particles and quantum mechanics to planetary systems and cosmic phenomena, including energy transformations, molecular interactions, elemental properties, weather patterns, tectonic activity, and the fundamental forces and principles underlying the physical nature of reality.
Practical application of scientific knowledge and engineering principles to solve real-world problems and develop innovative technologies. Encompasses all engineering disciplines, technology development, computer science, artificial intelligence, environmental sciences, agriculture, materials applications, energy systems, and industrial innovation. Bridges theoretical research with tangible solutions for infrastructure, manufacturing, computing, communications, transportation, construction, sustainable development, and emerging technologies that advance human capabilities, improve quality of life, and address societal challenges through scientific innovation and technological progress.
Study of the practice, culture, infrastructure, and social dimensions of science itself. Addresses how science is conducted, organized, communicated, and integrated into society. Encompasses research funding mechanisms, scientific publishing systems, peer review processes, academic ethics, science policy, research institutions, scientific collaboration networks, science education, career development, research programs, scientific methods, science communication, and the sociology of scientific discovery. Examines the human, institutional, and cultural aspects of scientific enterprise, knowledge production, and the translation of research into societal benefit.
Comprehensive study of the universe beyond Earth, encompassing celestial objects, cosmic phenomena, and space exploration. Includes astronomy, astrophysics, planetary science, cosmology, space physics, astrobiology, and space technology. Investigates stars, galaxies, planets, moons, asteroids, comets, black holes, nebulae, exoplanets, dark matter, dark energy, cosmic microwave background, stellar evolution, planetary formation, space weather, solar system dynamics, the search for extraterrestrial life, and humanity's efforts to explore, understand, and unlock the mysteries of the cosmos through observation, theory, and space missions.
Comprehensive examination of tools, techniques, methodologies, and approaches used across scientific disciplines to conduct research, collect data, and analyze results. Encompasses experimental procedures, analytical methods, measurement techniques, instrumentation, imaging technologies, spectroscopic methods, laboratory protocols, observational studies, statistical analysis, computational methods, data visualization, quality control, and methodological innovations. Addresses the practical techniques and theoretical frameworks enabling scientists to investigate phenomena, test hypotheses, gather evidence, ensure reproducibility, and generate reliable knowledge through systematic, rigorous investigation across all areas of scientific inquiry.
Study of abstract structures, patterns, quantities, relationships, and logical reasoning through pure and applied mathematical disciplines. Encompasses algebra, calculus, geometry, topology, number theory, analysis, discrete mathematics, mathematical logic, set theory, probability, statistics, and computational mathematics. Investigates mathematical structures, theorems, proofs, algorithms, functions, equations, and the rigorous logical frameworks underlying quantitative reasoning. Provides the foundational language and tools for all scientific fields, enabling precise description of natural phenomena, modeling of complex systems, and the development of technologies across physics, engineering, computer science, economics, and all quantitative sciences.
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.